tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate

C13H21ClN4O2 — CID 139343580

IUPACtert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate
SMILESCC1CNCC(c2cnn(C(=O)OC(C)(C)C)c2Cl)N1
InChIInChI=1S/C13H21ClN4O2/c1-8-5-15-7-10(17-8)9-6-16-18(11(9)14)12(19)20-13(2,3)4/h6,8,10,15,17H,5,7H2,1-4H3
InChIKeySSCINHGJXNHYIW-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.94
Rot. Bonds1

About tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate

tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate (PubChem CID 139343580) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate
PubChem CID139343580
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Nametert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate
SMILESCC1CNCC(c2cnn(C(=O)OC(C)(C)C)c2Cl)N1
InChIInChI=1S/C13H21ClN4O2/c1-8-5-15-7-10(17-8)9-6-16-18(11(9)14)12(19)20-13(2,3)4/h6,8,10,15,17H,5,7H2,1-4H3
InChIKeySSCINHGJXNHYIW-UHFFFAOYSA-N
XLogP1.94
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 162156200
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CID 168886053
tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706
tert-butyl 4-bromo-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 59023088
tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate
CID 125425796
tert-butyl 5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4-cyclopropylpyrazole-1-carboxylate
CID 168948977
tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate
CID 170257271
tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
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tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate (CID 139343580) is tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate is CC1CNCC(c2cnn(C(=O)OC(C)(C)C)c2Cl)N1.
What is the InChIKey of tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate?
The InChIKey is SSCINHGJXNHYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-8-5-15-7-10(17-8)9-6-16-18(11(9)14)12(19)20-13(2,3)4/h6,8,10,15,17H,5,7H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate?
tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate has a molecular weight of 300.79 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 139343580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).