(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C21H20F2N6O2 — CID 37288223

IUPAC(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN(Cc1nc2ccccc2n1C(F)F)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C21H20F2N6O2/c1-27(12-18-25-14-9-5-6-10-16(14)28(18)21(22)23)20(31)15-11-17(19(24)30)29(26-15)13-7-3-2-4-8-13/h2-10,17,21H,11-12H2,1H3,(H2,24,30)/t17-/m0/s1
InChIKeyRDTZDVRMJBQRDN-KRWDZBQOSA-N
MW426.43 g/mol
LogP2.51
Rot. Bonds6

About (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 37288223) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID37288223
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN(Cc1nc2ccccc2n1C(F)F)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C21H20F2N6O2/c1-27(12-18-25-14-9-5-6-10-16(14)28(18)21(22)23)20(31)15-11-17(19(24)30)29(26-15)13-7-3-2-4-8-13/h2-10,17,21H,11-12H2,1H3,(H2,24,30)/t17-/m0/s1
InChIKeyRDTZDVRMJBQRDN-KRWDZBQOSA-N
XLogP2.51
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-2-ethoxy-N-methylbenzamide
CID 39975772
4-(cyclopropylsulfamoyl)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-methylbenzamide
CID 31403750
N-[2-[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 25341725
5-N-[(5-bromo-2-fluorophenyl)methyl]-2-(4-fluorophenyl)-5-N-methyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55579562
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 55560726
(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 52503104
5-N-(1-cyclohexylbenzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 167835550
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97310855
[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56807951
(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine
CID 95900557

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 37288223) is (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is CN(Cc1nc2ccccc2n1C(F)F)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is RDTZDVRMJBQRDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-27(12-18-25-14-9-5-6-10-16(14)28(18)21(22)23)20(31)15-11-17(19(24)30)29(26-15)13-7-3-2-4-8-13/h2-10,17,21H,11-12H2,1H3,(H2,24,30)/t17-/m0/s1.
What are the key properties of (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 426.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 37288223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).