methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate

C8H11ClN2O2 — CID 62080110

IUPACmethyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1[nH]nc(C(=O)OC)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-3-4-5-6(9)7(11-10-5)8(12)13-2/h3-4H2,1-2H3,(H,10,11)
InChIKeyOUUXIYJRGWNQOZ-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.80
Rot. Bonds3

About methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate

methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 62080110) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
PubChem CID62080110
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Namemethyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1[nH]nc(C(=O)OC)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-3-4-5-6(9)7(11-10-5)8(12)13-2/h3-4H2,1-2H3,(H,10,11)
InChIKeyOUUXIYJRGWNQOZ-UHFFFAOYSA-N
XLogP1.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
CID 82395221
methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
CID 83900206
4-amino-N-(2-methoxyethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 62075273
3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 104766638
4-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 70208917
methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate
CID 62075771
4-amino-N-(2-methylsulfanylethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 63981757
methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
CID 164907491
3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 103465535
3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65368759
2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 119350056
ethyl 4-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoate
CID 64581941

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate (CID 62080110) is methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate is CCCc1[nH]nc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is OUUXIYJRGWNQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-3-4-5-6(9)7(11-10-5)8(12)13-2/h3-4H2,1-2H3,(H,10,11).
What are the key properties of methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate?
methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 62080110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).