cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C23H29N7O — CID 138403382

IUPACcis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1NC(Nc2cccc(Cn3cccn3)c2)C2C(=O)NCCC21
InChIInChI=1S/C23H29N7O/c24-14-17-6-1-2-8-19(17)30-20-9-11-25-23(31)21(20)22(28-30)27-18-7-3-5-16(13-18)15-29-12-4-10-26-29/h3-5,7,10,12-13,17,19-22,27-28H,1-2,6,8-9,11,15H2,(H,25,31)/t17-,19+,20?,21?,22?/m1/s1
InChIKeyDTFMXZPWUMYYBZ-YWRHZODISA-N
MW419.53 g/mol
LogP2.08
Rot. Bonds5

About cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403382) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403382
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Namecis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1NC(Nc2cccc(Cn3cccn3)c2)C2C(=O)NCCC21
InChIInChI=1S/C23H29N7O/c24-14-17-6-1-2-8-19(17)30-20-9-11-25-23(31)21(20)22(28-30)27-18-7-3-5-16(13-18)15-29-12-4-10-26-29/h3-5,7,10,12-13,17,19-22,27-28H,1-2,6,8-9,11,15H2,(H,25,31)/t17-,19+,20?,21?,22?/m1/s1
InChIKeyDTFMXZPWUMYYBZ-YWRHZODISA-N
XLogP2.08
TPSA98.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403382) is cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1NC(Nc2cccc(Cn3cccn3)c2)C2C(=O)NCCC21.
What is the InChIKey of cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is DTFMXZPWUMYYBZ-YWRHZODISA-N. The full InChI is InChI=1S/C23H29N7O/c24-14-17-6-1-2-8-19(17)30-20-9-11-25-23(31)21(20)22(28-30)27-18-7-3-5-16(13-18)15-29-12-4-10-26-29/h3-5,7,10,12-13,17,19-22,27-28H,1-2,6,8-9,11,15H2,(H,25,31)/t17-,19+,20?,21?,22?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 419.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[4-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).