3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

C21H21ClN4O3 — CID 86344671

IUPAC3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C21H21ClN4O3/c1-13-19(11-12-20(27)28)14(2)26(25-13)18-9-7-17(8-10-18)24-21(29)23-16-5-3-15(22)4-6-16/h3-10H,11-12H2,1-2H3,(H,27,28)(H2,23,24,29)
InChIKeyVYXUDRCOHNYGFN-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.80
Rot. Bonds6

About 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 86344671) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID86344671
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C21H21ClN4O3/c1-13-19(11-12-20(27)28)14(2)26(25-13)18-9-7-17(8-10-18)24-21(29)23-16-5-3-15(22)4-6-16/h3-10H,11-12H2,1-2H3,(H,27,28)(H2,23,24,29)
InChIKeyVYXUDRCOHNYGFN-UHFFFAOYSA-N
XLogP4.80
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 175229448
N-[4-[2-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]phenyl]acetamide
CID 119114954
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
4-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203821
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
N-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]acetamide
CID 86804923
3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 86344671) is 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is VYXUDRCOHNYGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13-19(11-12-20(27)28)14(2)26(25-13)18-9-7-17(8-10-18)24-21(29)23-16-5-3-15(22)4-6-16/h3-10H,11-12H2,1-2H3,(H,27,28)(H2,23,24,29).
What are the key properties of 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 412.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 86344671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).