4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone

C36H37Cl3N8O3 — CID 161149478

IUPAC4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
SMILES[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCN(C(=O)Cn2nc(-c3ncccn3)c(Cl)c2C)CC1.[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCNCC1
InChIInChI=1S/C23H22Cl2N6O2.C13H15ClN2O/c1-15-20(25)21(22-27-9-4-10-28-22)29-31(15)14-19(32)30-11-7-23(26-2,8-12-30)16-5-6-17(24)18(13-16)33-3;1-15-13(5-7-16-8-6-13)10-3-4-11(14)12(9-10)17-2/h4-6,9-10,13H,7-8,11-12,14H2,1,3H3;3-4,9,16H,5-8H2,2H3
InChIKeyUOMGHQFERDOYGF-UHFFFAOYSA-N
MW736.10 g/mol
LogP7.25
Rot. Bonds7

About 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone

4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone (PubChem CID 161149478) has the molecular formula C36H37Cl3N8O3 and a molecular weight of 736.10 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
PubChem CID161149478
Molecular FormulaC36H37Cl3N8O3
Molecular Weight736.10 g/mol
Exact Mass734.21
IUPAC Name4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
SMILES[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCN(C(=O)Cn2nc(-c3ncccn3)c(Cl)c2C)CC1.[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCNCC1
InChIInChI=1S/C23H22Cl2N6O2.C13H15ClN2O/c1-15-20(25)21(22-27-9-4-10-28-22)29-31(15)14-19(32)30-11-7-23(26-2,8-12-30)16-5-6-17(24)18(13-16)33-3;1-15-13(5-7-16-8-6-13)10-3-4-11(14)12(9-10)17-2/h4-6,9-10,13H,7-8,11-12,14H2,1,3H3;3-4,9,16H,5-8H2,2H3
InChIKeyUOMGHQFERDOYGF-UHFFFAOYSA-N
XLogP7.25
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.10
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168296987
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
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1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 157096567
3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide
CID 155807449
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 155812012
3-(4-chloro-3-methoxyphenyl)-N-(2-(piperidin-1-yl)ethyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56593473
3-(4-chloro-3-methoxyphenyl)-N-(2-(diethylamino)ethyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56833593
3-(4-chloro-3-methoxyphenyl)-N-(2-(4-methylpiperazin-1-yl)ethyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56833683
N-(2-(4-acetylpiperazin-1-yl)ethyl)-3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56833684
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide
CID 155807416
N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 155808621
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 155808808

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone (CID 161149478) is 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone is [C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCN(C(=O)Cn2nc(-c3ncccn3)c(Cl)c2C)CC1.[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCNCC1.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
The InChIKey is UOMGHQFERDOYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2.C13H15ClN2O/c1-15-20(25)21(22-27-9-4-10-28-22)29-31(15)14-19(32)30-11-7-23(26-2,8-12-30)16-5-6-17(24)18(13-16)33-3;1-15-13(5-7-16-8-6-13)10-3-4-11(14)12(9-10)17-2/h4-6,9-10,13H,7-8,11-12,14H2,1,3H3;3-4,9,16H,5-8H2,2H3.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone?
4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone has a molecular weight of 736.10 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 161149478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).