Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-

C20H23N3O2 — CID 135525244

IUPAC4-[5-[1,5-di(propan-2-yl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)C1=CC(=NN1C(C)C)C2=CC=C(N2)C3=CC=C(C=C3)C(=O)O
InChIInChI=1S/C20H23N3O2/c1-12(2)19-11-18(22-23(19)13(3)4)17-10-9-16(21-17)14-5-7-15(8-6-14)20(24)25/h5-13,21H,1-4H3,(H,24,25)
InChIKeyFTVXUWLIHZWUME-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.80
Rot. Bonds5

About Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-

Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)- (PubChem CID 135525244) has the molecular formula C20H23N3O2 and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[5-[1,5-di(propan-2-yl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound NameBenzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-
PubChem CID135525244
Molecular FormulaC20H23N3O2
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name4-[5-[1,5-di(propan-2-yl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)C1=CC(=NN1C(C)C)C2=CC=C(N2)C3=CC=C(C=C3)C(=O)O
InChIInChI=1S/C20H23N3O2/c1-12(2)19-11-18(22-23(19)13(3)4)17-10-9-16(21-17)14-5-7-15(8-6-14)20(24)25/h5-13,21H,1-4H3,(H,24,25)
InChIKeyFTVXUWLIHZWUME-UHFFFAOYSA-N
XLogP3.80
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity460

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
4-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]benzoic acid
CID 135409525
4-[5-[1-(2,2,2-Trifluoroethyl)-5-isopropyl-1H-pyrazole-3-yl]-2-pyrrolyl]benzoic acid
CID 135779229
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
4-[5-[1-(2,5-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid
CID 135779224
4-[1-[[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino]ethyl]Benzoic acid
CID 155538389
2-(1H-indazol-3-yl)-1H-indole-6-carboxylic acid
CID 135445358
4-[6-(1-Methylpyrazol-4-yl)pyrazin-2-yl]benzoic acid
CID 118723884
Ethyl 4-[4,5,5-trimethyl-2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]benzoate
CID 145994104
4-[[[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino]methyl]Benzoic acid
CID 155537339
4-[2-[(1-Methyl-3-phenylpyrazole-5-carbonyl)amino]propan-2-yl]benzoic acid
CID 155538775

Frequently Asked Questions

What is the IUPAC name of Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-?
The IUPAC name of Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)- (CID 135525244) is 4-[5-[1,5-di(propan-2-yl)pyrazol-3-yl]-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-?
The canonical SMILES for Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)- is CC(C)C1=CC(=NN1C(C)C)C2=CC=C(N2)C3=CC=C(C=C3)C(=O)O.
What is the InChIKey of Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-?
The InChIKey is FTVXUWLIHZWUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-12(2)19-11-18(22-23(19)13(3)4)17-10-9-16(21-17)14-5-7-15(8-6-14)20(24)25/h5-13,21H,1-4H3,(H,24,25).
What are the key properties of Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-?
Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)- has a molecular weight of 337.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)- is sourced from PubChem (CID 135525244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).