cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H18FN3O3 — CID 95390862

IUPACcis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2cnn(Cc3ccccc3F)c2)[C@@H]1C(=O)O
InChIInChI=1S/C17H18FN3O3/c1-17(2)13(14(17)16(23)24)15(22)20-11-7-19-21(9-11)8-10-5-3-4-6-12(10)18/h3-7,9,13-14H,8H2,1-2H3,(H,20,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyHNUKWLSBUMMNFH-UONOGXRCSA-N
MW331.35 g/mol
LogP2.37
Rot. Bonds5

About cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95390862) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95390862
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Namecis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2cnn(Cc3ccccc3F)c2)[C@@H]1C(=O)O
InChIInChI=1S/C17H18FN3O3/c1-17(2)13(14(17)16(23)24)15(22)20-11-7-19-21(9-11)8-10-5-3-4-6-12(10)18/h3-7,9,13-14H,8H2,1-2H3,(H,20,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyHNUKWLSBUMMNFH-UONOGXRCSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19399960
cis-(1R,3S)-2,2-dimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065237
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 17378592
3-(dimethylamino)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 35590668
(3S)-3-cyano-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]piperidine-1-carboxamide
CID 126449376
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19533688
1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343281
1-(2,5-dimethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 40715877
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19399965

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95390862) is cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2cnn(Cc3ccccc3F)c2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HNUKWLSBUMMNFH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-17(2)13(14(17)16(23)24)15(22)20-11-7-19-21(9-11)8-10-5-3-4-6-12(10)18/h3-7,9,13-14H,8H2,1-2H3,(H,20,22)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.37, 5 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-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95390862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).