[(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone

C22H27N5O2 — CID 167822638

IUPAC[(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
SMILESO=C(c1cn[nH]c1-c1ccncc1)N1CC[C@H]2CN(C(=O)C3CCCC3)C[C@H]2C1
InChIInChI=1S/C22H27N5O2/c28-21(16-3-1-2-4-16)27-12-17-7-10-26(13-18(17)14-27)22(29)19-11-24-25-20(19)15-5-8-23-9-6-15/h5-6,8-9,11,16-18H,1-4,7,10,12-14H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyBRVVXTFODYSBAG-ZWKOTPCHSA-N
MW393.49 g/mol
LogP2.58
Rot. Bonds3

About [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone

[(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone (PubChem CID 167822638) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
PubChem CID167822638
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name[(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
SMILESO=C(c1cn[nH]c1-c1ccncc1)N1CC[C@H]2CN(C(=O)C3CCCC3)C[C@H]2C1
InChIInChI=1S/C22H27N5O2/c28-21(16-3-1-2-4-16)27-12-17-7-10-26(13-18(17)14-27)22(29)19-11-24-25-20(19)15-5-8-23-9-6-15/h5-6,8-9,11,16-18H,1-4,7,10,12-14H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyBRVVXTFODYSBAG-ZWKOTPCHSA-N
XLogP2.58
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone with MolForge

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Related Compounds

(3S)-1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 129466182
1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354808
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 79030002
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
CID 81442594
[(2S)-2-(2-phenylethyl)morpholin-4-yl]-(5-pyridin-4-yl-1H-pyrazol-4-yl)methanone
CID 97305915
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 124690594
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 17424319
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 120658691
(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119376653
[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95584023
cyclohexyl-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218063
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 119636197

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone?
The IUPAC name of [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone (CID 167822638) is [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone is O=C(c1cn[nH]c1-c1ccncc1)N1CC[C@H]2CN(C(=O)C3CCCC3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone?
The InChIKey is BRVVXTFODYSBAG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-21(16-3-1-2-4-16)27-12-17-7-10-26(13-18(17)14-27)22(29)19-11-24-25-20(19)15-5-8-23-9-6-15/h5-6,8-9,11,16-18H,1-4,7,10,12-14H2,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone?
[(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone has a molecular weight of 393.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-5-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 167822638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).