4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one

C14H19ClN4O2 — CID 86806266

IUPAC4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one
SMILESCCN1CCCN(C(=O)c2n[nH]c(C3CC3)c2Cl)CC1=O
InChIInChI=1S/C14H19ClN4O2/c1-2-18-6-3-7-19(8-10(18)20)14(21)13-11(15)12(16-17-13)9-4-5-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyZISKNUVRWOIHII-UHFFFAOYSA-N
MW310.79 g/mol
LogP1.63
Rot. Bonds3

About 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one

4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one (PubChem CID 86806266) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one
PubChem CID86806266
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Name4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one
SMILESCCN1CCCN(C(=O)c2n[nH]c(C3CC3)c2Cl)CC1=O
InChIInChI=1S/C14H19ClN4O2/c1-2-18-6-3-7-19(8-10(18)20)14(21)13-11(15)12(16-17-13)9-4-5-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyZISKNUVRWOIHII-UHFFFAOYSA-N
XLogP1.63
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one (CID 86806266) is 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one is CCN1CCCN(C(=O)c2n[nH]c(C3CC3)c2Cl)CC1=O.
What is the InChIKey of 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one?
The InChIKey is ZISKNUVRWOIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-2-18-6-3-7-19(8-10(18)20)14(21)13-11(15)12(16-17-13)9-4-5-9/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one?
4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one has a molecular weight of 310.79 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)-1-ethyl-1,4-diazepan-2-one is sourced from PubChem (CID 86806266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).