N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide

C21H28ClN5O2 — CID 86970420

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
SMILESCC(C)C(=O)NCC1CCCN(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C21H28ClN5O2/c1-15(2)20(28)23-10-16-4-3-9-26(13-16)21(29)24-11-17-12-25-27(14-17)19-7-5-18(22)6-8-19/h5-8,12,14-16H,3-4,9-11,13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyGSRQERZMBQGMFC-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.22
Rot. Bonds6

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide (PubChem CID 86970420) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
PubChem CID86970420
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
SMILESCC(C)C(=O)NCC1CCCN(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C21H28ClN5O2/c1-15(2)20(28)23-10-16-4-3-9-26(13-16)21(29)24-11-17-12-25-27(14-17)19-7-5-18(22)6-8-19/h5-8,12,14-16H,3-4,9-11,13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyGSRQERZMBQGMFC-UHFFFAOYSA-N
XLogP3.22
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]pyrazol-4-yl]methyl]propanamide
CID 95100224
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 86970075
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 86970008
3-[(2-methylpropanoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 71840428
3-(hydroxymethyl)-N-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 111443610
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510
4-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 86968271
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 86969971

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide (CID 86970420) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide is CC(C)C(=O)NCC1CCCN(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)C1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
The InChIKey is GSRQERZMBQGMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-15(2)20(28)23-10-16-4-3-9-26(13-16)21(29)24-11-17-12-25-27(14-17)19-7-5-18(22)6-8-19/h5-8,12,14-16H,3-4,9-11,13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 86970420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).