(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide

C18H22ClN5O3 — CID 126450778

IUPAC(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2cn[nH]c2-c2ccc(Cl)cc2)C[C@H](O)C1
InChIInChI=1S/C18H22ClN5O3/c1-12(25)23-6-7-24(11-16(26)10-23)18(27)20-8-14-9-21-22-17(14)13-2-4-15(19)5-3-13/h2-5,9,16,26H,6-8,10-11H2,1H3,(H,20,27)(H,21,22)/t16-/m1/s1
InChIKeyBKSRRDVHJFKDMX-MRXNPFEDSA-N
MW391.86 g/mol
LogP1.46
Rot. Bonds3

About (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide

(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide (PubChem CID 126450778) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
PubChem CID126450778
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2cn[nH]c2-c2ccc(Cl)cc2)C[C@H](O)C1
InChIInChI=1S/C18H22ClN5O3/c1-12(25)23-6-7-24(11-16(26)10-23)18(27)20-8-14-9-21-22-17(14)13-2-4-15(19)5-3-13/h2-5,9,16,26H,6-8,10-11H2,1H3,(H,20,27)(H,21,22)/t16-/m1/s1
InChIKeyBKSRRDVHJFKDMX-MRXNPFEDSA-N
XLogP1.46
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 99953823
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide
CID 72919277
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 122560013
4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
CID 56827879
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-(methanesulfonamido)propanamide
CID 91797066
(1-acetylpyrrolidin-3-yl) 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 86794843
(2S)-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 97200310
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 45222675
(3R)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
CID 126433374
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
1-[4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 74229930
3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methyl-1-[3-[(2S)-oxolan-2-yl]propyl]urea
CID 126427974

Frequently Asked Questions

What is the IUPAC name of (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
The IUPAC name of (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide (CID 126450778) is (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
The canonical SMILES for (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide is CC(=O)N1CCN(C(=O)NCc2cn[nH]c2-c2ccc(Cl)cc2)C[C@H](O)C1.
What is the InChIKey of (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
The InChIKey is BKSRRDVHJFKDMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-12(25)23-6-7-24(11-16(26)10-23)18(27)20-8-14-9-21-22-17(14)13-2-4-15(19)5-3-13/h2-5,9,16,26H,6-8,10-11H2,1H3,(H,20,27)(H,21,22)/t16-/m1/s1.
What are the key properties of (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide?
(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126450778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).