methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate

C12H13ClN4O3 — CID 61018368

IUPACmethyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2cc(Cl)cn2C)cn1
InChIInChI=1S/C12H13ClN4O3/c1-16-5-8(13)3-10(16)12(19)15-9-4-14-17(6-9)7-11(18)20-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyDSISTGHLKJAJPS-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.30
Rot. Bonds4

About methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate

methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate (PubChem CID 61018368) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate
PubChem CID61018368
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Namemethyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2cc(Cl)cn2C)cn1
InChIInChI=1S/C12H13ClN4O3/c1-16-5-8(13)3-10(16)12(19)15-9-4-14-17(6-9)7-11(18)20-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyDSISTGHLKJAJPS-UHFFFAOYSA-N
XLogP1.30
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 81422798
methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate
CID 103956596
methyl 2-[4-[(3-chloro-2-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 99843425
methyl 2-[4-(3-pyrazol-1-ylpropanoylamino)pyrazol-1-yl]acetate
CID 61017975
methyl 2-[4-[(3-hydroxy-4-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 61018238
4-amino-N-(1-ethylpyrazol-4-yl)-1-methylpyrrole-2-carboxamide
CID 43643735
methyl 2-[4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]pyrazol-1-yl]acetate
CID 79166313
methyl 2-[4-[(3-hydroxypyridine-2-carbonyl)amino]pyrazol-1-yl]acetate
CID 61017369
methyl 2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pyrazol-1-yl]acetate
CID 47292002
methyl 2-[4-(3-methylsulfanylpropanoylamino)pyrazol-1-yl]acetate
CID 54904175
N-(4-anilinophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 47015100
methyl 2-[4-(cyclobutanecarbonylamino)pyrazol-1-yl]acetate
CID 47291837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate (CID 61018368) is methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate is COC(=O)Cn1cc(NC(=O)c2cc(Cl)cn2C)cn1.
What is the InChIKey of methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate?
The InChIKey is DSISTGHLKJAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-16-5-8(13)3-10(16)12(19)15-9-4-14-17(6-9)7-11(18)20-2/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate?
methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate has a molecular weight of 296.71 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 61018368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).