2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C26H27ClN4O3 — CID 46616574

IUPAC2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C26H27ClN4O3/c1-18-21(25(27)31(30-18)17-19-8-3-2-4-9-19)13-14-24(32)29-23-12-6-5-11-22(23)26(33)28-16-20-10-7-15-34-20/h2-6,8-9,11-14,20H,7,10,15-17H2,1H3,(H,28,33)(H,29,32)/b14-13+
InChIKeyNYYZQCXRDQNASA-BUHFOSPRSA-N
MW478.98 g/mol
LogP4.45
Rot. Bonds8

About 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide

2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46616574) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID46616574
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C26H27ClN4O3/c1-18-21(25(27)31(30-18)17-19-8-3-2-4-9-19)13-14-24(32)29-23-12-6-5-11-22(23)26(33)28-16-20-10-7-15-34-20/h2-6,8-9,11-14,20H,7,10,15-17H2,1H3,(H,28,33)(H,29,32)/b14-13+
InChIKeyNYYZQCXRDQNASA-BUHFOSPRSA-N
XLogP4.45
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide
CID 26724725
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 78846173
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415747
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 6081137
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26724505
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2395006
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
1-benzyl-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 42818321

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 46616574) is 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is NYYZQCXRDQNASA-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-18-21(25(27)31(30-18)17-19-8-3-2-4-9-19)13-14-24(32)29-23-12-6-5-11-22(23)26(33)28-16-20-10-7-15-34-20/h2-6,8-9,11-14,20H,7,10,15-17H2,1H3,(H,28,33)(H,29,32)/b14-13+.
What are the key properties of 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 478.98 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46616574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).