trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

C15H13ClFN3O3 — CID 138003056

IUPACtrans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H13ClFN3O3/c16-11-2-1-8(5-12(11)17)7-20-13(3-4-18-20)19-14(21)9-6-10(9)15(22)23/h1-5,9-10H,6-7H2,(H,19,21)(H,22,23)/t9-,10-/m1/s1
InChIKeySPPPSGFWKZMHHH-NXEZZACHSA-N
MW337.74 g/mol
LogP2.38
Rot. Bonds5

About trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 138003056) has the molecular formula C15H13ClFN3O3 and a molecular weight of 337.74 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID138003056
Molecular FormulaC15H13ClFN3O3
Molecular Weight337.74 g/mol
Exact Mass337.06
IUPAC Nametrans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H13ClFN3O3/c16-11-2-1-8(5-12(11)17)7-20-13(3-4-18-20)19-14(21)9-6-10(9)15(22)23/h1-5,9-10H,6-7H2,(H,19,21)(H,22,23)/t9-,10-/m1/s1
InChIKeySPPPSGFWKZMHHH-NXEZZACHSA-N
XLogP2.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632019
N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]piperidine-3-carboxamide
CID 119321823
(2S,5R)-5-(aminomethyl)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120792795
N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119780523
cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide
CID 40972650
N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938989
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55667829
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887
2-[(2,5-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270465
(2S)-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]morpholine-2-carboxamide
CID 124697076
N-(2-benzylpyrazol-3-yl)-3,4-dichlorobenzamide
CID 7589760
4,5-dichloro-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrrole-2-carboxamide
CID 78833536

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 138003056) is trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccnn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SPPPSGFWKZMHHH-NXEZZACHSA-N. The full InChI is InChI=1S/C15H13ClFN3O3/c16-11-2-1-8(5-12(11)17)7-20-13(3-4-18-20)19-14(21)9-6-10(9)15(22)23/h1-5,9-10H,6-7H2,(H,19,21)(H,22,23)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 337.74 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138003056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).