cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid

C12H14F3N3O3 — CID 122066423

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3/c1-11(2)6(7(11)10(20)21)9(19)16-5-4-18(3)17-8(5)12(13,14)15/h4,6-7H,1-3H3,(H,16,19)(H,20,21)/t6-,7+/m0/s1
InChIKeyKMMIHYUJHHGOBS-NKWVEPMBSA-N
MW305.26 g/mol
LogP1.73
Rot. Bonds3

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

cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066423) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066423
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3/c1-11(2)6(7(11)10(20)21)9(19)16-5-4-18(3)17-8(5)12(13,14)15/h4,6-7H,1-3H3,(H,16,19)(H,20,21)/t6-,7+/m0/s1
InChIKeyKMMIHYUJHHGOBS-NKWVEPMBSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122066423) is cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is Cn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)(F)F)n1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KMMIHYUJHHGOBS-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-11(2)6(7(11)10(20)21)9(19)16-5-4-18(3)17-8(5)12(13,14)15/h4,6-7H,1-3H3,(H,16,19)(H,20,21)/t6-,7+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).