4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide

C21H26ClN5O2 — CID 72687400

IUPAC4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)N3CCCN(C(N)=O)CC3)c2Cl)cc1
InChIInChI=1S/C21H26ClN5O2/c1-15-4-6-17(7-5-15)14-27-20(22)18(16(2)24-27)8-9-19(28)25-10-3-11-26(13-12-25)21(23)29/h4-9H,3,10-14H2,1-2H3,(H2,23,29)
InChIKeyKNFWGPQGVQFXSH-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.83
Rot. Bonds4

About 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide

4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide (PubChem CID 72687400) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
PubChem CID72687400
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)N3CCCN(C(N)=O)CC3)c2Cl)cc1
InChIInChI=1S/C21H26ClN5O2/c1-15-4-6-17(7-5-15)14-27-20(22)18(16(2)24-27)8-9-19(28)25-10-3-11-26(13-12-25)21(23)29/h4-9H,3,10-14H2,1-2H3,(H2,23,29)
InChIKeyKNFWGPQGVQFXSH-UHFFFAOYSA-N
XLogP2.83
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56547679
2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 35273101
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 26274167
2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55427316
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 26831963
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453
2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55428056
(2-morpholin-4-yl-2-oxoethyl) (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2547024
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30510832

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide (CID 72687400) is 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide is Cc1ccc(Cn2nc(C)c(C=CC(=O)N3CCCN(C(N)=O)CC3)c2Cl)cc1.
What is the InChIKey of 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is KNFWGPQGVQFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-15-4-6-17(7-5-15)14-27-20(22)18(16(2)24-27)8-9-19(28)25-10-3-11-26(13-12-25)21(23)29/h4-9H,3,10-14H2,1-2H3,(H2,23,29).
What are the key properties of 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72687400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).