N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C16H15BrN4O — CID 6870079

IUPACN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1n[nH]c2c1CCC2
InChIInChI=1S/C16H15BrN4O/c17-12(9-11-5-2-1-3-6-11)10-18-21-16(22)15-13-7-4-8-14(13)19-20-15/h1-3,5-6,9-10H,4,7-8H2,(H,19,20)(H,21,22)/b12-9-,18-10+
InChIKeyYOXLOCCSYKQCIW-QHSPSIEVSA-N
MW359.23 g/mol
LogP3.05
Rot. Bonds4

About N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 6870079) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID6870079
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1n[nH]c2c1CCC2
InChIInChI=1S/C16H15BrN4O/c17-12(9-11-5-2-1-3-6-11)10-18-21-16(22)15-13-7-4-8-14(13)19-20-15/h1-3,5-6,9-10H,4,7-8H2,(H,19,20)(H,21,22)/b12-9-,18-10+
InChIKeyYOXLOCCSYKQCIW-QHSPSIEVSA-N
XLogP3.05
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Suprafenacine
CID 6861947
(E)-3-cyclopropyl-N'-((E)-3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
CID 1828737
3-Isopropyl-N'-(3-phenyl-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 1606508
3-phenyl-1H-pyrazole-5-carbohydrazide
CID 727014
5-cyclopropyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6888929
4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid benzylidene-hydrazide
CID 6864069
N'-Benzylidene-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 6867349
N'-[(E,2E)-2-methyl-3-phenyl-2-propenylidene]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 6866937
N'-(2-bromo-3-phenyl-2-propen-1-ylidene)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 6870078
1,4,5,6-4H-Cyclopentapyrazole-3-carboxylic acid (3-phenyl-allylidene)-hydrazide
CID 6871483
(E)-N'-(2,4-dichlorobenzylidene)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 6888230
N'-[(E,2Z)-2-bromo-3-phenyl-2-propenylidene]-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 6889167

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 6870079) is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is O=C(N/N=C/C(Br)=C/c1ccccc1)c1n[nH]c2c1CCC2.
What is the InChIKey of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is YOXLOCCSYKQCIW-QHSPSIEVSA-N. The full InChI is InChI=1S/C16H15BrN4O/c17-12(9-11-5-2-1-3-6-11)10-18-21-16(22)15-13-7-4-8-14(13)19-20-15/h1-3,5-6,9-10H,4,7-8H2,(H,19,20)(H,21,22)/b12-9-,18-10+.
What are the key properties of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 359.23 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 6870079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).