1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane

C22H25ClN4O — CID 70809660

IUPAC1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccccc1N1CCCN(Cc2nn(-c3ccccc3)cc2Cl)CC1
InChIInChI=1S/C22H25ClN4O/c1-28-22-11-6-5-10-21(22)26-13-7-12-25(14-15-26)17-20-19(23)16-27(24-20)18-8-3-2-4-9-18/h2-6,8-11,16H,7,12-15,17H2,1H3
InChIKeyCVPOQOFACZHFES-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.25
Rot. Bonds5

About 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane

1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane (PubChem CID 70809660) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane
PubChem CID70809660
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccccc1N1CCCN(Cc2nn(-c3ccccc3)cc2Cl)CC1
InChIInChI=1S/C22H25ClN4O/c1-28-22-11-6-5-10-21(22)26-13-7-12-25(14-15-26)17-20-19(23)16-27(24-20)18-8-3-2-4-9-18/h2-6,8-11,16H,7,12-15,17H2,1H3
InChIKeyCVPOQOFACZHFES-UHFFFAOYSA-N
XLogP4.25
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]thiadiazole
CID 36839160
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
1-[(2-methoxyphenyl)methyl]-4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine
CID 77082596
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-piperidin-1-yl-1,3-thiazole
CID 70809648
1-(1,3-diphenylpyrazol-4-yl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 42285593
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
5-methoxy-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine
CID 11726648
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 154829094
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
1-(2-methoxyphenyl)-4-[(5-phenyl-1H-pyrrol-2-yl)methyl]piperazine
CID 14198545

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane (CID 70809660) is 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane is COc1ccccc1N1CCCN(Cc2nn(-c3ccccc3)cc2Cl)CC1.
What is the InChIKey of 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane?
The InChIKey is CVPOQOFACZHFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-28-22-11-6-5-10-21(22)26-13-7-12-25(14-15-26)17-20-19(23)16-27(24-20)18-8-3-2-4-9-18/h2-6,8-11,16H,7,12-15,17H2,1H3.
What are the key properties of 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane?
1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane has a molecular weight of 396.92 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 70809660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).