5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C23H32N6O — CID 156600425

IUPAC5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCn1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1
InChIInChI=1S/C23H32N6O/c1-28-15-18(13-24-28)17-6-9-21-20(12-17)22(27-26-21)23(30)25-19-7-4-16(5-8-19)14-29-10-2-3-11-29/h4-5,7-8,13,15,17,20-22,26-27H,2-3,6,9-12,14H2,1H3,(H,25,30)
InChIKeyJRKFDKXPNVPRBH-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.38
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600425) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600425
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCn1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1
InChIInChI=1S/C23H32N6O/c1-28-15-18(13-24-28)17-6-9-21-20(12-17)22(27-26-21)23(30)25-19-7-4-16(5-8-19)14-29-10-2-3-11-29/h4-5,7-8,13,15,17,20-22,26-27H,2-3,6,9-12,14H2,1H3,(H,25,30)
InChIKeyJRKFDKXPNVPRBH-UHFFFAOYSA-N
XLogP2.38
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600425) is 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is Cn1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is JRKFDKXPNVPRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-28-15-18(13-24-28)17-6-9-21-20(12-17)22(27-26-21)23(30)25-19-7-4-16(5-8-19)14-29-10-2-3-11-29/h4-5,7-8,13,15,17,20-22,26-27H,2-3,6,9-12,14H2,1H3,(H,25,30).
What are the key properties of 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).