(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate

C11H10ClN3O2 — CID 65127067

IUPAC(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate
SMILESNc1cc(C(=O)OCc2cccc(Cl)c2)[nH]n1
InChIInChI=1S/C11H10ClN3O2/c12-8-3-1-2-7(4-8)6-17-11(16)9-5-10(13)15-14-9/h1-5H,6H2,(H3,13,14,15)
InChIKeyHHUCEHPKPZBASK-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.00
Rot. Bonds3

About (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate

(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate (PubChem CID 65127067) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate
PubChem CID65127067
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate
SMILESNc1cc(C(=O)OCc2cccc(Cl)c2)[nH]n1
InChIInChI=1S/C11H10ClN3O2/c12-8-3-1-2-7(4-8)6-17-11(16)9-5-10(13)15-14-9/h1-5H,6H2,(H3,13,14,15)
InChIKeyHHUCEHPKPZBASK-UHFFFAOYSA-N
XLogP2.00
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)methyl 6-oxo-1H-pyridine-2-carboxylate
CID 24755074
(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate
CID 107363378
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 61314686
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
(3-chlorophenyl)methyl 4-chloropyridine-3-carboxylate
CID 115885965
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
(3-chlorophenyl)methyl 2-(1-aminocyclobutyl)-1H-imidazole-5-carboxylate
CID 65127477
(3-chlorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320679
(3-chlorophenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321352

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate (CID 65127067) is (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate is Nc1cc(C(=O)OCc2cccc(Cl)c2)[nH]n1.
What is the InChIKey of (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate?
The InChIKey is HHUCEHPKPZBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-3-1-2-7(4-8)6-17-11(16)9-5-10(13)15-14-9/h1-5H,6H2,(H3,13,14,15).
What are the key properties of (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate?
(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 65127067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).