N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride

C15H28ClN5O — CID 71790540

IUPACN-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCC(C)(C)NC(=O)N1CCCN(CCn2cccn2)CC1.Cl
InChIInChI=1S/C15H27N5O.ClH/c1-15(2,3)17-14(21)19-8-5-7-18(10-12-19)11-13-20-9-4-6-16-20;/h4,6,9H,5,7-8,10-13H2,1-3H3,(H,17,21);1H
InChIKeyWJJUARJZFKQRQE-UHFFFAOYSA-N
MW329.88 g/mol
LogP1.82
Rot. Bonds3

About N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride

N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride (PubChem CID 71790540) has the molecular formula C15H28ClN5O and a molecular weight of 329.88 g/mol. Its IUPAC name is N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride
PubChem CID71790540
Molecular FormulaC15H28ClN5O
Molecular Weight329.88 g/mol
Exact Mass329.20
IUPAC NameN-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCC(C)(C)NC(=O)N1CCCN(CCn2cccn2)CC1.Cl
InChIInChI=1S/C15H27N5O.ClH/c1-15(2,3)17-14(21)19-8-5-7-18(10-12-19)11-13-20-9-4-6-16-20;/h4,6,9H,5,7-8,10-13H2,1-3H3,(H,17,21);1H
InChIKeyWJJUARJZFKQRQE-UHFFFAOYSA-N
XLogP1.82
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.88
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-(2-Oxoazepan-1-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 51083066
4-(2-methoxyethyl)-N-(1-pyrazol-1-ylpropan-2-yl)-1,4-diazepane-1-carboxamide
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4-acetyl-N-(1-pyrazol-1-ylpropan-2-yl)-1,4-diazepane-1-carboxamide
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4-methyl-N-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
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1-[2-(Dimethylamino)ethyl]-1-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)urea
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CID 72114349
4-methyl-N-[1-(3-methylbutyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
CID 75518463
N~2~-[(dimethylamino)carbonyl]-N~1~-ethyl-N~1~-[2-(1H-pyrazol-1-yl)ethyl]glycinamide
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
The IUPAC name of N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride (CID 71790540) is N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
The canonical SMILES for N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride is CC(C)(C)NC(=O)N1CCCN(CCn2cccn2)CC1.Cl.
What is the InChIKey of N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
The InChIKey is WJJUARJZFKQRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O.ClH/c1-15(2,3)17-14(21)19-8-5-7-18(10-12-19)11-13-20-9-4-6-16-20;/h4,6,9H,5,7-8,10-13H2,1-3H3,(H,17,21);1H.
What are the key properties of N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride has a molecular weight of 329.88 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane-1-carboxamide;hydrochloride is sourced from PubChem (CID 71790540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).