[5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate

C31H33ClN6O4 — CID 69154219

IUPAC[5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate
SMILESCOc1cccc(-n2nc(OC(=O)NCCC3CCN(c4ccncc4)CC3)c(C)c2NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C31H33ClN6O4/c1-21-28(35-29(39)26-8-3-4-9-27(26)32)38(24-6-5-7-25(20-24)41-2)36-30(21)42-31(40)34-17-10-22-13-18-37(19-14-22)23-11-15-33-16-12-23/h3-9,11-12,15-16,20,22H,10,13-14,17-19H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyFBFNLUCIJUUDER-UHFFFAOYSA-N
MW589.10 g/mol
LogP5.89
Rot. Bonds9

About [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate

[5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate (PubChem CID 69154219) has the molecular formula C31H33ClN6O4 and a molecular weight of 589.10 g/mol. Its IUPAC name is [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Name[5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate
PubChem CID69154219
Molecular FormulaC31H33ClN6O4
Molecular Weight589.10 g/mol
Exact Mass588.23
IUPAC Name[5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate
SMILESCOc1cccc(-n2nc(OC(=O)NCCC3CCN(c4ccncc4)CC3)c(C)c2NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C31H33ClN6O4/c1-21-28(35-29(39)26-8-3-4-9-27(26)32)38(24-6-5-7-25(20-24)41-2)36-30(21)42-31(40)34-17-10-22-13-18-37(19-14-22)23-11-15-33-16-12-23/h3-9,11-12,15-16,20,22H,10,13-14,17-19H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyFBFNLUCIJUUDER-UHFFFAOYSA-N
XLogP5.89
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate
CID 69154024
3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 23630512
2-chloro-N-[3-[[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl]amino]phenyl]benzamide
CID 11998404
1-pyridin-2-yl-3-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]urea
CID 154859659
2-chloro-6-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 86263563
4-methoxy-N-[2-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoylamino]phenyl]benzamide
CID 10600007
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
phenyl N-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)carbamate
CID 90168580
4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 90737041
2-(3,3-dimethylpyrrolidin-1-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide
CID 138004864
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
CID 74767205
N-(2,6-dichlorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698435

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?
The IUPAC name of [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate (CID 69154219) is [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate.
What is the SMILES notation for [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?
The canonical SMILES for [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate is COc1cccc(-n2nc(OC(=O)NCCC3CCN(c4ccncc4)CC3)c(C)c2NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?
The InChIKey is FBFNLUCIJUUDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O4/c1-21-28(35-29(39)26-8-3-4-9-27(26)32)38(24-6-5-7-25(20-24)41-2)36-30(21)42-31(40)34-17-10-22-13-18-37(19-14-22)23-11-15-33-16-12-23/h3-9,11-12,15-16,20,22H,10,13-14,17-19H2,1-2H3,(H,34,40)(H,35,39).
What are the key properties of [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?
[5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate has a molecular weight of 589.10 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorobenzoyl)amino]-1-(3-methoxyphenyl)-4-methylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate is sourced from PubChem (CID 69154219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).