(4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide

C28H31N3O3 — CID 70610301

IUPAC(4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)Nc3ccc(OC(C)C)cc3)C[C@@H]2C(C)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O3/c1-19(2)34-25-16-12-23(13-17-25)29-28(32)31-18-26(20(3)21-8-6-5-7-9-21)27(30-31)22-10-14-24(33-4)15-11-22/h5-17,19-20,26H,18H2,1-4H3,(H,29,32)/t20?,26-/m1/s1
InChIKeyYRDFDUDZALCCLZ-NBXNUCLWSA-N
MW457.57 g/mol
LogP6.15
Rot. Bonds7

About (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide

(4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 70610301) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID70610301
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)Nc3ccc(OC(C)C)cc3)C[C@@H]2C(C)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O3/c1-19(2)34-25-16-12-23(13-17-25)29-28(32)31-18-26(20(3)21-8-6-5-7-9-21)27(30-31)22-10-14-24(33-4)15-11-22/h5-17,19-20,26H,18H2,1-4H3,(H,29,32)/t20?,26-/m1/s1
InChIKeyYRDFDUDZALCCLZ-NBXNUCLWSA-N
XLogP6.15
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-N-(4-phenoxyphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14277338
5-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14278896
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
N-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanamide
CID 4951720
3-amino-2-methyl-3-phenyl-N-(4-propan-2-yloxyphenyl)propanamide
CID 119707089
2-hydroxy-2-phenyl-N-(4-propan-2-yloxyphenyl)acetamide
CID 110896061
5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 21294705
4-[hydroxy(diphenyl)methyl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 90316470
(2R,6R)-2,6-dimethyl-N-(4-propan-2-yloxyphenyl)morpholine-4-carboxamide
CID 94187636
N-(4-methoxyphenyl)-3-(4-methylphenyl)-3-(4-propan-2-yloxyphenyl)propanamide
CID 3697490
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248610
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248614

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 70610301) is (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide is COc1ccc(C2=NN(C(=O)Nc3ccc(OC(C)C)cc3)C[C@@H]2C(C)c2ccccc2)cc1.
What is the InChIKey of (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is YRDFDUDZALCCLZ-NBXNUCLWSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19(2)34-25-16-12-23(13-17-25)29-28(32)31-18-26(20(3)21-8-6-5-7-9-21)27(30-31)22-10-14-24(33-4)15-11-22/h5-17,19-20,26H,18H2,1-4H3,(H,29,32)/t20?,26-/m1/s1.
What are the key properties of (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
(4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-methoxyphenyl)-4-(1-phenylethyl)-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70610301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).