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

C12H17N3O3 — CID 114093141

IUPACcis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H17N3O3/c1-6-7(5-15(4)14-6)13-10(16)8-9(11(17)18)12(8,2)3/h5,8-9H,1-4H3,(H,13,16)(H,17,18)/t8-,9+/m1/s1
InChIKeyGCPAKSSCDNMXTB-BDAKNGLRSA-N
MW251.29 g/mol
LogP1.02
Rot. Bonds3

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

cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114093141) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114093141
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namecis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H17N3O3/c1-6-7(5-15(4)14-6)13-10(16)8-9(11(17)18)12(8,2)3/h5,8-9H,1-4H3,(H,13,16)(H,17,18)/t8-,9+/m1/s1
InChIKeyGCPAKSSCDNMXTB-BDAKNGLRSA-N
XLogP1.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114093141) is cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1nn(C)cc1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GCPAKSSCDNMXTB-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-6-7(5-15(4)14-6)13-10(16)8-9(11(17)18)12(8,2)3/h5,8-9H,1-4H3,(H,13,16)(H,17,18)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114093141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).