4-chloro-1,3-dimethylpyrazole-5-carboxylate

C6H6ClN2O2- — CID 4744006

IUPAC4-chloro-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)[O-])c1Cl
InChIInChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)/p-1
InChIKeyBSCNPVBDEITWDU-UHFFFAOYSA-M
MW173.58 g/mol
LogP-0.25
Rot. Bonds1

About 4-chloro-1,3-dimethylpyrazole-5-carboxylate

4-chloro-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 4744006) has the molecular formula C6H6ClN2O2- and a molecular weight of 173.58 g/mol. Its IUPAC name is 4-chloro-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name4-chloro-1,3-dimethylpyrazole-5-carboxylate
PubChem CID4744006
Molecular FormulaC6H6ClN2O2-
Molecular Weight173.58 g/mol
Exact Mass173.01
IUPAC Name4-chloro-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)[O-])c1Cl
InChIInChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)/p-1
InChIKeyBSCNPVBDEITWDU-UHFFFAOYSA-M
XLogP-0.25
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.58
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83831960
4-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19476931
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea
CID 843640
(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate
CID 153210032
4-chloro-1,3-dimethylpyrazol-5-olate
CID 147232015
4-hydroxy-1,3-dimethylpyrazole-5-carboxylic acid
CID 67201688
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
4-chloro-1,3-dimethyl-N-(4-sulfamoylphenyl)pyrazole-5-carboxamide
CID 3604338
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1,3-trimethylpyrazole-5-carboxamide
CID 19575688
N-(4-acetylphenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 19476903
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4768606
4-chloro-N-[1-[di(propan-2-yl)amino]propan-2-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 17020877

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of 4-chloro-1,3-dimethylpyrazole-5-carboxylate (CID 4744006) is 4-chloro-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for 4-chloro-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is BSCNPVBDEITWDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)/p-1.
What are the key properties of 4-chloro-1,3-dimethylpyrazole-5-carboxylate?
4-chloro-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 173.58 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 4744006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).