N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide

C22H31BN4O4 — CID 166595317

IUPACN-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C22H31BN4O4/c1-21(2)22(3,4)31-23(30-21)16-14-24-27(15-16)17-10-12-26(13-11-17)20(28)25-18-8-6-7-9-19(18)29-5/h6-9,14-15,17H,10-13H2,1-5H3,(H,25,28)
InChIKeyUKSSHHOPIVJUDS-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.06
Rot. Bonds4

About N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide

N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide (PubChem CID 166595317) has the molecular formula C22H31BN4O4 and a molecular weight of 426.33 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide
PubChem CID166595317
Molecular FormulaC22H31BN4O4
Molecular Weight426.33 g/mol
Exact Mass426.24
IUPAC NameN-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C22H31BN4O4/c1-21(2)22(3,4)31-23(30-21)16-14-24-27(15-16)17-10-12-26(13-11-17)20(28)25-18-8-6-7-9-19(18)29-5/h6-9,14-15,17H,10-13H2,1-5H3,(H,25,28)
InChIKeyUKSSHHOPIVJUDS-UHFFFAOYSA-N
XLogP3.06
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90874318
N-(2-methoxyphenyl)-4-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 27869689
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 154810236
4-cycloheptyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 113110513
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
N-(2,3-dimethoxyphenyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165128
N-(2-methoxyphenyl)-4-thiophen-3-ylpiperidine-1-carboxamide
CID 90522512
CID 164585973
CID 164585973
N-ethyl-4-[5-[(2-methoxyphenyl)carbamoylamino]pyrazol-1-yl]piperidine-1-carboxamide
CID 42513641
N-(2-methoxyphenyl)-4-pyrazin-2-yloxypiperidine-1-carboxamide
CID 90559095
N-(2-methoxyphenyl)-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide
CID 90566508
N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide (CID 166595317) is N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide is COc1ccccc1NC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide?
The InChIKey is UKSSHHOPIVJUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN4O4/c1-21(2)22(3,4)31-23(30-21)16-14-24-27(15-16)17-10-12-26(13-11-17)20(28)25-18-8-6-7-9-19(18)29-5/h6-9,14-15,17H,10-13H2,1-5H3,(H,25,28).
What are the key properties of N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide?
N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide has a molecular weight of 426.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 166595317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).