tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate

C18H21ClN4O3 — CID 168948977

IUPACtert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate
SMILESCc1ccc(C(=O)Nc2c(C3CC3)cnn2C(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-10-5-8-12(14(19)21-10)16(24)22-15-13(11-6-7-11)9-20-23(15)17(25)26-18(2,3)4/h5,8-9,11H,6-7H2,1-4H3,(H,22,24)
InChIKeyDKUVBXDRYLUDHF-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate

tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate (PubChem CID 168948977) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate
PubChem CID168948977
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Nametert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate
SMILESCc1ccc(C(=O)Nc2c(C3CC3)cnn2C(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-10-5-8-12(14(19)21-10)16(24)22-15-13(11-6-7-11)9-20-23(15)17(25)26-18(2,3)4/h5,8-9,11H,6-7H2,1-4H3,(H,22,24)
InChIKeyDKUVBXDRYLUDHF-UHFFFAOYSA-N
XLogP4.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methylpyridine-3-carbohydrazide
CID 14056219
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tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706
tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 90303364
tert-butyl 4,7-dimethyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 59665455
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate
CID 139343580
(2-chloro-6-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 172646099
tert-butyl 4-(3-methyl-6-oxo-5H-pyrido[2,3-b]pyrazin-7-yl)piperidine-1-carboxylate;ethane
CID 176552618
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710
tert-butyl 3-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)amino]azetidine-1-carboxylate
CID 86817991
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate (CID 168948977) is tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate is Cc1ccc(C(=O)Nc2c(C3CC3)cnn2C(=O)OC(C)(C)C)c(Cl)n1.
What is the InChIKey of tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate?
The InChIKey is DKUVBXDRYLUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-10-5-8-12(14(19)21-10)16(24)22-15-13(11-6-7-11)9-20-23(15)17(25)26-18(2,3)4/h5,8-9,11H,6-7H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate?
tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate is sourced from PubChem (CID 168948977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).