methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate

C21H20ClN7O3 — CID 71622878

IUPACmethyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate
SMILESCCOc1ccc(-c2nn(-c3cc(NC(=O)OC)ncc3C)cc2-c2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C21H20ClN7O3/c1-4-32-13-5-6-14(16(22)7-13)19-15(20-24-11-25-27-20)10-29(28-19)17-8-18(23-9-12(17)2)26-21(30)31-3/h5-11H,4H2,1-3H3,(H,23,26,30)(H,24,25,27)
InChIKeyIZHGPYDOTYFEAI-UHFFFAOYSA-N
MW453.89 g/mol
LogP4.26
Rot. Bonds6

About methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate

methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate (PubChem CID 71622878) has the molecular formula C21H20ClN7O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate
PubChem CID71622878
Molecular FormulaC21H20ClN7O3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Namemethyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate
SMILESCCOc1ccc(-c2nn(-c3cc(NC(=O)OC)ncc3C)cc2-c2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C21H20ClN7O3/c1-4-32-13-5-6-14(16(22)7-13)19-15(20-24-11-25-27-20)10-29(28-19)17-8-18(23-9-12(17)2)26-21(30)31-3/h5-11H,4H2,1-3H3,(H,23,26,30)(H,24,25,27)
InChIKeyIZHGPYDOTYFEAI-UHFFFAOYSA-N
XLogP4.26
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]acetamide
CID 71622191
methyl N-(5-chloro-4-methyl-2-pyridinyl)carbamate
CID 177139769
2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid
CID 53228137
methyl N-[4-[3-carbamoyl-4-(2-chlorophenyl)pyrrol-1-yl]-5-chloro-2-pyridinyl]carbamate
CID 71622459
1-(2-chloro-4-ethoxyphenyl)pyrazole
CID 91589970
N-[4-[5-bromo-4-(1H-1,2,4-triazol-5-yl)furan-2-yl]-5-methyl-2-pyridinyl]acetamide
CID 66749535
2-(2-chloro-4-ethoxyphenyl)benzoic acid
CID 53218434
2-[4-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-ethoxyphenol
CID 135713335
2-(2-chloro-4-ethoxyphenyl)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42866186
4-amino-N-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 63103395
3-(2-chlorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methoxyphenyl)pyrazole
CID 56899595
3-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509972

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate (CID 71622878) is methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate is CCOc1ccc(-c2nn(-c3cc(NC(=O)OC)ncc3C)cc2-c2ncn[nH]2)c(Cl)c1.
What is the InChIKey of methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
The InChIKey is IZHGPYDOTYFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O3/c1-4-32-13-5-6-14(16(22)7-13)19-15(20-24-11-25-27-20)10-29(28-19)17-8-18(23-9-12(17)2)26-21(30)31-3/h5-11H,4H2,1-3H3,(H,23,26,30)(H,24,25,27).
What are the key properties of methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate has a molecular weight of 453.89 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-(2-chloro-4-ethoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 71622878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).