cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid

C13H19N3O3 — CID 124574731

IUPACcis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)n(CCCNC(=O)[C@H]2C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H19N3O3/c1-8-6-9(2)16(15-8)5-3-4-14-12(17)10-7-11(10)13(18)19/h6,10-11H,3-5,7H2,1-2H3,(H,14,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyGOFIAXAUDMHMLU-WDEREUQCSA-N
MW265.31 g/mol
LogP0.73
Rot. Bonds6

About cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124574731) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124574731
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namecis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)n(CCCNC(=O)[C@H]2C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H19N3O3/c1-8-6-9(2)16(15-8)5-3-4-14-12(17)10-7-11(10)13(18)19/h6,10-11H,3-5,7H2,1-2H3,(H,14,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyGOFIAXAUDMHMLU-WDEREUQCSA-N
XLogP0.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737973
3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4771349
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737976
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
(1S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 94182966
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide
CID 114536594
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 110914283
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopiperazine-2-carboxamide
CID 107437787
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 124574731) is cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(C)n(CCCNC(=O)[C@H]2C[C@H]2C(=O)O)n1.
What is the InChIKey of cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GOFIAXAUDMHMLU-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-6-9(2)16(15-8)5-3-4-14-12(17)10-7-11(10)13(18)19/h6,10-11H,3-5,7H2,1-2H3,(H,14,17)(H,18,19)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124574731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).