cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H15F2N3O3 — CID 122066705

IUPACcis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15F2N3O3/c1-4-7(8(9(13)14)17-16-4)15-10(18)5-6(11(19)20)12(5,2)3/h5-6,9H,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t5-,6+/m0/s1
InChIKeyCTQVMLVLVPDMFM-NTSWFWBYSA-N
MW287.27 g/mol
LogP1.95
Rot. Bonds4

About cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066705) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066705
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Namecis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15F2N3O3/c1-4-7(8(9(13)14)17-16-4)15-10(18)5-6(11(19)20)12(5,2)3/h5-6,9H,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t5-,6+/m0/s1
InChIKeyCTQVMLVLVPDMFM-NTSWFWBYSA-N
XLogP1.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066705) is cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CTQVMLVLVPDMFM-NTSWFWBYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-4-7(8(9(13)14)17-16-4)15-10(18)5-6(11(19)20)12(5,2)3/h5-6,9H,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t5-,6+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).