5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

C18H25N7O — CID 91923176

IUPAC5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H25N7O/c1-24(2)8-13-9-25(17-5-6-19-11-20-17)10-16(13)21-18(26)15-7-14(22-23-15)12-3-4-12/h5-7,11-13,16H,3-4,8-10H2,1-2H3,(H,21,26)(H,22,23)/t13-,16-/m1/s1
InChIKeyCZJPOSGNRSWQFV-CZUORRHYSA-N
MW355.45 g/mol
LogP0.87
Rot. Bonds6

About 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 91923176) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID91923176
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H25N7O/c1-24(2)8-13-9-25(17-5-6-19-11-20-17)10-16(13)21-18(26)15-7-14(22-23-15)12-3-4-12/h5-7,11-13,16H,3-4,8-10H2,1-2H3,(H,21,26)(H,22,23)/t13-,16-/m1/s1
InChIKeyCZJPOSGNRSWQFV-CZUORRHYSA-N
XLogP0.87
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10022354, Example 36
CID 121279659
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182485
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182486
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182487
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one
CID 122182489
(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one
CID 122182490
3-propan-2-yl-5-[[(1S,2R)-2-(pyrimidin-2-ylamino)cyclohexyl]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 135896326
US10022354, Example 102
CID 121279637
US10022354, Example 197
CID 121279738
5-cyclopropyl-N-{2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl}-1H-pyrazole-3-carboxamide
CID 72149667
US10022354, Example 100
CID 121279607
5-propan-2-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 16668094

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide (CID 91923176) is 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide is CN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is CZJPOSGNRSWQFV-CZUORRHYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-24(2)8-13-9-25(17-5-6-19-11-20-17)10-16(13)21-18(26)15-7-14(22-23-15)12-3-4-12/h5-7,11-13,16H,3-4,8-10H2,1-2H3,(H,21,26)(H,22,23)/t13-,16-/m1/s1.
What are the key properties of 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide?
5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91923176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).