cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C18H18F3N3O3 — CID 120676889

IUPACcis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(-n2ncc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)c2C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-10-3-2-4-13(7-10)24-15(18(19,20)21)14(9-22-24)16(25)23-12-6-5-11(8-12)17(26)27/h2-4,7,9,11-12H,5-6,8H2,1H3,(H,23,25)(H,26,27)/t11-,12+/m0/s1
InChIKeyAEDBBHLHIMIFIK-NWDGAFQWSA-N
MW381.35 g/mol
LogP3.18
Rot. Bonds4

About cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120676889) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120676889
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Namecis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(-n2ncc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)c2C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-10-3-2-4-13(7-10)24-15(18(19,20)21)14(9-22-24)16(25)23-12-6-5-11(8-12)17(26)27/h2-4,7,9,11-12H,5-6,8H2,1H3,(H,23,25)(H,26,27)/t11-,12+/m0/s1
InChIKeyAEDBBHLHIMIFIK-NWDGAFQWSA-N
XLogP3.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676932
1-(4-methylphenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55735271
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361774
cis-(1S,3R)-3-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676356
cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674914
1-(3-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46553625
cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678653
1-(3-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465797
1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51967073
1-(4-chlorophenyl)-N-(2-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 120598467
N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 155530054

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120676889) is cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1cccc(-n2ncc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)c2C(F)(F)F)c1.
What is the InChIKey of cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is AEDBBHLHIMIFIK-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10-3-2-4-13(7-10)24-15(18(19,20)21)14(9-22-24)16(25)23-12-6-5-11(8-12)17(26)27/h2-4,7,9,11-12H,5-6,8H2,1H3,(H,23,25)(H,26,27)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).