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

C24H34N6O — CID 156600427

IUPAC5-(1-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCCn1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1
InChIInChI=1S/C24H34N6O/c1-2-30-16-19(14-25-30)18-7-10-22-21(13-18)23(28-27-22)24(31)26-20-8-5-17(6-9-20)15-29-11-3-4-12-29/h5-6,8-9,14,16,18,21-23,27-28H,2-4,7,10-13,15H2,1H3,(H,26,31)
InChIKeyWQAMRPCDVCXQBO-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.87
Rot. Bonds6

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

5-(1-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600427) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600427
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name5-(1-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCCn1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1
InChIInChI=1S/C24H34N6O/c1-2-30-16-19(14-25-30)18-7-10-22-21(13-18)23(28-27-22)24(31)26-20-8-5-17(6-9-20)15-29-11-3-4-12-29/h5-6,8-9,14,16,18,21-23,27-28H,2-4,7,10-13,15H2,1H3,(H,26,31)
InChIKeyWQAMRPCDVCXQBO-UHFFFAOYSA-N
XLogP2.87
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600427) is 5-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CCn1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is WQAMRPCDVCXQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-2-30-16-19(14-25-30)18-7-10-22-21(13-18)23(28-27-22)24(31)26-20-8-5-17(6-9-20)15-29-11-3-4-12-29/h5-6,8-9,14,16,18,21-23,27-28H,2-4,7,10-13,15H2,1H3,(H,26,31).
What are the key properties of 5-(1-ethylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-(1-ethylpyrazol-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 422.58 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-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 156600427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).