cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide

C18H21ClN4O2 — CID 164642855

IUPACcis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CCCC[C@H]1C(=O)NCc1ccn[nH]1
InChIInChI=1S/C18H21ClN4O2/c19-12-5-7-13(8-6-12)22-18(25)16-4-2-1-3-15(16)17(24)20-11-14-9-10-21-23-14/h5-10,15-16H,1-4,11H2,(H,20,24)(H,21,23)(H,22,25)/t15-,16+/m1/s1
InChIKeyZCUNTDPYIRSOIE-CVEARBPZSA-N
MW360.85 g/mol
LogP3.12
Rot. Bonds5

About cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide

cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide (PubChem CID 164642855) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
PubChem CID164642855
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Namecis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CCCC[C@H]1C(=O)NCc1ccn[nH]1
InChIInChI=1S/C18H21ClN4O2/c19-12-5-7-13(8-6-12)22-18(25)16-4-2-1-3-15(16)17(24)20-11-14-9-10-21-23-14/h5-10,15-16H,1-4,11H2,(H,20,24)(H,21,23)(H,22,25)/t15-,16+/m1/s1
InChIKeyZCUNTDPYIRSOIE-CVEARBPZSA-N
XLogP3.12
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(3-hydroxypropyl)cyclohexane-1,2-dicarboxamide
CID 166390357
2-(1H-pyrazol-5-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61283327
4-methyl-2-(1H-pyrazol-5-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114390788
2-(4-chlorophenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 47285808
N-(1H-pyrazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 61284123
(2S)-N-(1H-pyrazol-5-ylmethyl)oxolane-2-carboxamide
CID 103872510
4-amino-N-(1H-pyrazol-5-ylmethyl)oxolane-3-carboxamide
CID 66236271
(3S)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 94916818
2-cyclobutyl-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 103706823
cis-(1S,2R)-2-N-(4-chlorophenyl)-1-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]cyclohexane-1,2-dicarboxamide
CID 131949598
5-oxo-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 78983105
1-N-(4-chlorophenyl)-2-N-[(4-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135518

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide (CID 164642855) is cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide is O=C(Nc1ccc(Cl)cc1)[C@H]1CCCC[C@H]1C(=O)NCc1ccn[nH]1.
What is the InChIKey of cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide?
The InChIKey is ZCUNTDPYIRSOIE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-12-5-7-13(8-6-12)22-18(25)16-4-2-1-3-15(16)17(24)20-11-14-9-10-21-23-14/h5-10,15-16H,1-4,11H2,(H,20,24)(H,21,23)(H,22,25)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide?
cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide has a molecular weight of 360.85 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-(4-chlorophenyl)-1-N-(1H-pyrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 164642855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).