1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C18H21N3O3 — CID 124591003

IUPAC1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)n(-c2ccc([C@H](C)NC(=O)C3(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C18H21N3O3/c1-11-10-12(2)21(20-11)15-6-4-14(5-7-15)13(3)19-16(22)18(8-9-18)17(23)24/h4-7,10,13H,8-9H2,1-3H3,(H,19,22)(H,23,24)/t13-/m0/s1
InChIKeyIUSFMENFDQLMDN-ZDUSSCGKSA-N
MW327.38 g/mol
LogP2.53
Rot. Bonds5

About 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124591003) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124591003
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)n(-c2ccc([C@H](C)NC(=O)C3(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C18H21N3O3/c1-11-10-12(2)21(20-11)15-6-4-14(5-7-15)13(3)19-16(22)18(8-9-18)17(23)24/h4-7,10,13H,8-9H2,1-3H3,(H,19,22)(H,23,24)/t13-/m0/s1
InChIKeyIUSFMENFDQLMDN-ZDUSSCGKSA-N
XLogP2.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]acetamide
CID 119894640
3-amino-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylbutanamide;dihydrochloride
CID 120504201
(2S)-N-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylsulfonylpropanamide
CID 95971898
4-amino-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]pentanamide
CID 120565817
4-amino-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]butanamide
CID 119894668
1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095918
(2R)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119894609
(2R)-N-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-imidazol-1-ylpropanamide
CID 96570122
N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]morpholine-2-carboxamide
CID 119894662
(2R)-N-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-4-methylmorpholine-2-carboxamide
CID 97031376
(2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120942394
N-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-imidazol-1-ylacetamide
CID 97031370

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 124591003) is 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(C)n(-c2ccc([C@H](C)NC(=O)C3(C(=O)O)CC3)cc2)n1.
What is the InChIKey of 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is IUSFMENFDQLMDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-10-12(2)21(20-11)15-6-4-14(5-7-15)13(3)19-16(22)18(8-9-18)17(23)24/h4-7,10,13H,8-9H2,1-3H3,(H,19,22)(H,23,24)/t13-/m0/s1.
What are the key properties of 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124591003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).