(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone

C20H27ClN4O2 — CID 71790586

IUPAC(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(CCn2nc(C)cc2C)CC1
InChIInChI=1S/C20H27ClN4O2/c1-15-13-16(2)25(22-15)12-10-23-7-4-8-24(11-9-23)20(26)18-14-17(21)5-6-19(18)27-3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyCRTGJOHEMYMACI-UHFFFAOYSA-N
MW390.92 g/mol
LogP3.01
Rot. Bonds5

About (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 71790586) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID71790586
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(CCn2nc(C)cc2C)CC1
InChIInChI=1S/C20H27ClN4O2/c1-15-13-16(2)25(22-15)12-10-23-7-4-8-24(11-9-23)20(26)18-14-17(21)5-6-19(18)27-3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyCRTGJOHEMYMACI-UHFFFAOYSA-N
XLogP3.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)-2-methoxybenzamide
CID 658803
5-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxybenzamide
CID 841893
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 44448443
1-[[5-Chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxamide
CID 44448446
N-benzyl-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 44448521
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-(1-methylethyl)-1H-pyrazole-3-carboxamide
CID 44448597
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-phenylpyrazole-3-carboxamide
CID 44448598
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N,5-dimethylpyrazole-3-carboxamide
CID 44448599
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 44448636
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
CID 44568187
1-({5-Chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-N-{4-[(methylamino)methyl]phenyl}-1H-pyrazole-3-carboxamide hydrochloride
CID 44568702
1-({5-Chloro-2-[(2-methylpropyl}oxy]phenyl}methyl)-N-{4-[(ethylamino)methyl]phenyl}-5-methyl-1H-pyrazole-3-carboxamide hydrochloride
CID 44568704

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 71790586) is (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCCN(CCn2nc(C)cc2C)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is CRTGJOHEMYMACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-15-13-16(2)25(22-15)12-10-23-7-4-8-24(11-9-23)20(26)18-14-17(21)5-6-19(18)27-3/h5-6,13-14H,4,7-12H2,1-3H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 390.92 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 71790586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).