6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide

C25H29N5OS — CID 92895706

IUPAC6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
SMILESC[C@H](CCNC(=O)c1cc2c(-c3cccs3)nn(-c3ccccc3)c2n1C)N1CCCC1
InChIInChI=1S/C25H29N5OS/c1-18(29-14-6-7-15-29)12-13-26-24(31)21-17-20-23(22-11-8-16-32-22)27-30(25(20)28(21)2)19-9-4-3-5-10-19/h3-5,8-11,16-18H,6-7,12-15H2,1-2H3,(H,26,31)/t18-/m1/s1
InChIKeySEBFPKMFUUXWLH-GOSISDBHSA-N
MW447.61 g/mol
LogP4.70
Rot. Bonds7

About 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide

6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide (PubChem CID 92895706) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
PubChem CID92895706
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
SMILESC[C@H](CCNC(=O)c1cc2c(-c3cccs3)nn(-c3ccccc3)c2n1C)N1CCCC1
InChIInChI=1S/C25H29N5OS/c1-18(29-14-6-7-15-29)12-13-26-24(31)21-17-20-23(22-11-8-16-32-22)27-30(25(20)28(21)2)19-9-4-3-5-10-19/h3-5,8-11,16-18H,6-7,12-15H2,1-2H3,(H,26,31)/t18-/m1/s1
InChIKeySEBFPKMFUUXWLH-GOSISDBHSA-N
XLogP4.70
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide (CID 92895706) is 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide is C[C@H](CCNC(=O)c1cc2c(-c3cccs3)nn(-c3ccccc3)c2n1C)N1CCCC1.
What is the InChIKey of 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
The InChIKey is SEBFPKMFUUXWLH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-18(29-14-6-7-15-29)12-13-26-24(31)21-17-20-23(22-11-8-16-32-22)27-30(25(20)28(21)2)19-9-4-3-5-10-19/h3-5,8-11,16-18H,6-7,12-15H2,1-2H3,(H,26,31)/t18-/m1/s1.
What are the key properties of 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 92895706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).