N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

C28H33N5O3 — CID 155514537

IUPACN-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CC3CCCCC3)C(N)=O)cc2)cn1
InChIInChI=1S/C28H33N5O3/c1-19-7-5-6-10-25(19)33-18-23(17-31-33)27(35)30-16-21-11-13-22(14-12-21)28(36)32-24(26(29)34)15-20-8-3-2-4-9-20/h5-7,10-14,17-18,20,24H,2-4,8-9,15-16H2,1H3,(H2,29,34)(H,30,35)(H,32,36)/t24-/m0/s1
InChIKeySWVGPJMEEYAQFW-DEOSSOPVSA-N
MW487.60 g/mol
LogP3.66
Rot. Bonds9

About N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 155514537) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID155514537
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CC3CCCCC3)C(N)=O)cc2)cn1
InChIInChI=1S/C28H33N5O3/c1-19-7-5-6-10-25(19)33-18-23(17-31-33)27(35)30-16-21-11-13-22(14-12-21)28(36)32-24(26(29)34)15-20-8-3-2-4-9-20/h5-7,10-14,17-18,20,24H,2-4,8-9,15-16H2,1H3,(H2,29,34)(H,30,35)(H,32,36)/t24-/m0/s1
InChIKeySWVGPJMEEYAQFW-DEOSSOPVSA-N
XLogP3.66
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

SR-318
CID 139030333
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 139030331
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994863
N-(3-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494
5-amino-N-((4-(((2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl)carbamoyl)phenyl)methyl)-1-phenylpyrazole-4-carboxamide
CID 121232441
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 139030332
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994397
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994398
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994399
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994864
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 146019271
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 146675161

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 155514537) is N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CC3CCCCC3)C(N)=O)cc2)cn1.
What is the InChIKey of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is SWVGPJMEEYAQFW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19-7-5-6-10-25(19)33-18-23(17-31-33)27(35)30-16-21-11-13-22(14-12-21)28(36)32-24(26(29)34)15-20-8-3-2-4-9-20/h5-7,10-14,17-18,20,24H,2-4,8-9,15-16H2,1H3,(H2,29,34)(H,30,35)(H,32,36)/t24-/m0/s1.
What are the key properties of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155514537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).