4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid

C17H21N3O3 — CID 129466846

IUPAC4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid
SMILESCn1cc([C@H](NC(=O)c2ccc(C(=O)O)cc2)C(C)(C)C)cn1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)14(13-9-18-20(4)10-13)19-15(21)11-5-7-12(8-6-11)16(22)23/h5-10,14H,1-4H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyNFTOGGVLJIDKMK-AWEZNQCLSA-N
MW315.37 g/mol
LogP2.64
Rot. Bonds4

About 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid

4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid (PubChem CID 129466846) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid
PubChem CID129466846
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid
SMILESCn1cc([C@H](NC(=O)c2ccc(C(=O)O)cc2)C(C)(C)C)cn1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)14(13-9-18-20(4)10-13)19-15(21)11-5-7-12(8-6-11)16(22)23/h5-10,14H,1-4H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyNFTOGGVLJIDKMK-AWEZNQCLSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid
CID 119187279
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119187280
N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2-oxo-6-propan-2-yl-1H-pyridine-3-carboxamide
CID 138026433
N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138026432
2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288689
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 61143521
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952
N-ethyl-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492399
2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 116605016
2-[(6-chloropyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287993

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid (CID 129466846) is 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid is Cn1cc([C@H](NC(=O)c2ccc(C(=O)O)cc2)C(C)(C)C)cn1.
What is the InChIKey of 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid?
The InChIKey is NFTOGGVLJIDKMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)14(13-9-18-20(4)10-13)19-15(21)11-5-7-12(8-6-11)16(22)23/h5-10,14H,1-4H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid?
4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 129466846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).