4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide

C16H20ClN5O — CID 126777266

IUPAC4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(Cc2ccn(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H20ClN5O/c17-13-2-4-15(5-3-13)22-9-6-14(19-22)12-20-7-1-8-21(11-10-20)16(18)23/h2-6,9H,1,7-8,10-12H2,(H2,18,23)
InChIKeyZVAXMMOSBYTWTP-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.11
Rot. Bonds3

About 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide

4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 126777266) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID126777266
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(Cc2ccn(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H20ClN5O/c17-13-2-4-15(5-3-13)22-9-6-14(19-22)12-20-7-1-8-21(11-10-20)16(18)23/h2-6,9H,1,7-8,10-12H2,(H2,18,23)
InChIKeyZVAXMMOSBYTWTP-UHFFFAOYSA-N
XLogP2.11
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
CID 111116518
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
[4-[(1-phenylpyrazol-3-yl)methyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 47089961
1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 113421318
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 51292540
4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55928801
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
[1-(4-chlorophenyl)-4-hydroxypyrazol-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 99818472
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55473850
4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75386146
2-chloro-1-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 166403975
2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23741163

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide (CID 126777266) is 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(Cc2ccn(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZVAXMMOSBYTWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c17-13-2-4-15(5-3-13)22-9-6-14(19-22)12-20-7-1-8-21(11-10-20)16(18)23/h2-6,9H,1,7-8,10-12H2,(H2,18,23).
What are the key properties of 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide?
4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126777266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).