N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide

C20H20ClN5O2 — CID 78814262

IUPACN'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)NNC(=O)c3ccc[nH]3)c2Cl)cc1
InChIInChI=1S/C20H20ClN5O2/c1-13-5-7-15(8-6-13)12-26-19(21)16(14(2)25-26)9-10-18(27)23-24-20(28)17-4-3-11-22-17/h3-11,22H,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRQPXVXFXVQMJOK-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.00
Rot. Bonds5

About N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide

N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 78814262) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID78814262
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC NameN'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)NNC(=O)c3ccc[nH]3)c2Cl)cc1
InChIInChI=1S/C20H20ClN5O2/c1-13-5-7-15(8-6-13)12-26-19(21)16(14(2)25-26)9-10-18(27)23-24-20(28)17-4-3-11-22-17/h3-11,22H,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRQPXVXFXVQMJOK-UHFFFAOYSA-N
XLogP3.00
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
N'-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
CID 78812955
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
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-propylprop-2-enamide
CID 25393440
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 78780541

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide (CID 78814262) is N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide is Cc1ccc(Cn2nc(C)c(C=CC(=O)NNC(=O)c3ccc[nH]3)c2Cl)cc1.
What is the InChIKey of N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is RQPXVXFXVQMJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-13-5-7-15(8-6-13)12-26-19(21)16(14(2)25-26)9-10-18(27)23-24-20(28)17-4-3-11-22-17/h3-11,22H,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide?
N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 397.87 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 78814262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).