3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid

C19H23N3O3 — CID 124690843

IUPAC3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)N[C@@H]3C[C@H]3C)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C19H23N3O3/c1-11-10-17(11)20-19(25)14-4-6-15(7-5-14)22-13(3)16(12(2)21-22)8-9-18(23)24/h4-7,11,17H,8-10H2,1-3H3,(H,20,25)(H,23,24)/t11-,17-/m1/s1
InChIKeyYAICJQKKQGQRAS-PIGZYNQJSA-N
MW341.41 g/mol
LogP2.64
Rot. Bonds6

About 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid (PubChem CID 124690843) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
PubChem CID124690843
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)N[C@@H]3C[C@H]3C)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C19H23N3O3/c1-11-10-17(11)20-19(25)14-4-6-15(7-5-14)22-13(3)16(12(2)21-22)8-9-18(23)24/h4-7,11,17H,8-10H2,1-3H3,(H,20,25)(H,23,24)/t11-,17-/m1/s1
InChIKeyYAICJQKKQGQRAS-PIGZYNQJSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120692040
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
CID 122109490
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120549820
3-[3,5-dimethyl-1-[4-[[(1S)-1-[(3S)-oxolan-3-yl]ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124691473
3-[1-[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 166258848
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 18275290
3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119185561
methyl 3-[3,5-dimethyl-1-[4-[(2-oxooxolan-3-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 6734049

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid (CID 124690843) is 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(C(=O)N[C@@H]3C[C@H]3C)cc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid?
The InChIKey is YAICJQKKQGQRAS-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-10-17(11)20-19(25)14-4-6-15(7-5-14)22-13(3)16(12(2)21-22)8-9-18(23)24/h4-7,11,17H,8-10H2,1-3H3,(H,20,25)(H,23,24)/t11-,17-/m1/s1.
What are the key properties of 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 124690843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).