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

C25H36N6O — CID 156600428

IUPAC5-(1-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(C)n1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1
InChIInChI=1S/C25H36N6O/c1-17(2)31-16-20(14-26-31)19-7-10-23-22(13-19)24(29-28-23)25(32)27-21-8-5-18(6-9-21)15-30-11-3-4-12-30/h5-6,8-9,14,16-17,19,22-24,28-29H,3-4,7,10-13,15H2,1-2H3,(H,27,32)
InChIKeyRHRABCGVMCODRZ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.43
Rot. Bonds6

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

5-(1-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600428) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600428
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name5-(1-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(C)n1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1
InChIInChI=1S/C25H36N6O/c1-17(2)31-16-20(14-26-31)19-7-10-23-22(13-19)24(29-28-23)25(32)27-21-8-5-18(6-9-21)15-30-11-3-4-12-30/h5-6,8-9,14,16-17,19,22-24,28-29H,3-4,7,10-13,15H2,1-2H3,(H,27,32)
InChIKeyRHRABCGVMCODRZ-UHFFFAOYSA-N
XLogP3.43
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600428) is 5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CC(C)n1cc(C2CCC3NNC(C(=O)Nc4ccc(CN5CCCC5)cc4)C3C2)cn1.
What is the InChIKey of 5-(1-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is RHRABCGVMCODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-17(2)31-16-20(14-26-31)19-7-10-23-22(13-19)24(29-28-23)25(32)27-21-8-5-18(6-9-21)15-30-11-3-4-12-30/h5-6,8-9,14,16-17,19,22-24,28-29H,3-4,7,10-13,15H2,1-2H3,(H,27,32).
What are the key properties of 5-(1-propan-2-ylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-(1-propan-2-ylpyrazol-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 436.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propan-2-ylpyrazol-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 156600428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).