1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide

C37H44ClN5O2 — CID 22049320

IUPAC1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide
SMILESCCCc1nn(-c2ccc(Cl)cc2)cc1C(=O)NC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccccc1
InChIInChI=1S/C37H44ClN5O2/c1-4-9-35-33(25-43(41-35)32-16-14-30(38)15-17-32)37(45)40-34(28-10-6-5-7-11-28)20-23-42-21-18-27(19-22-42)29-12-8-13-31(24-29)39-36(44)26(2)3/h5-8,10-17,24-27,34H,4,9,18-23H2,1-3H3,(H,39,44)(H,40,45)
InChIKeyAWIAMDLMNOABDI-UHFFFAOYSA-N
MW626.25 g/mol
LogP7.81
Rot. Bonds12

About 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide (PubChem CID 22049320) has the molecular formula C37H44ClN5O2 and a molecular weight of 626.25 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide
PubChem CID22049320
Molecular FormulaC37H44ClN5O2
Molecular Weight626.25 g/mol
Exact Mass625.32
IUPAC Name1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide
SMILESCCCc1nn(-c2ccc(Cl)cc2)cc1C(=O)NC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccccc1
InChIInChI=1S/C37H44ClN5O2/c1-4-9-35-33(25-43(41-35)32-16-14-30(38)15-17-32)37(45)40-34(28-10-6-5-7-11-28)20-23-42-21-18-27(19-22-42)29-12-8-13-31(24-29)39-36(44)26(2)3/h5-8,10-17,24-27,34H,4,9,18-23H2,1-3H3,(H,39,44)(H,40,45)
InChIKeyAWIAMDLMNOABDI-UHFFFAOYSA-N
XLogP7.81
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.25
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 22048779
2,4-difluoro-N-[(1S)-3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 58651302
N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 58651275
2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
CID 22049038
N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 58651294
2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
CID 58651288
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[3-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049081
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide (CID 22049320) is 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide is CCCc1nn(-c2ccc(Cl)cc2)cc1C(=O)NC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide?
The InChIKey is AWIAMDLMNOABDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN5O2/c1-4-9-35-33(25-43(41-35)32-16-14-30(38)15-17-32)37(45)40-34(28-10-6-5-7-11-28)20-23-42-21-18-27(19-22-42)29-12-8-13-31(24-29)39-36(44)26(2)3/h5-8,10-17,24-27,34H,4,9,18-23H2,1-3H3,(H,39,44)(H,40,45).
What are the key properties of 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide has a molecular weight of 626.25 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide is sourced from PubChem (CID 22049320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).