N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide

C23H33FN6O2 — CID 88997186

IUPACN-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide
SMILESC=C(/C=C(\C=C(/C)F)C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1)N1CCN(C)CC1
InChIInChI=1S/C23H33FN6O2/c1-16(24)13-18(14-17(2)30-11-9-29(3)10-12-30)22(31)27-20-15-25-28-21(20)23(32)26-19-7-5-4-6-8-19/h13-15,19H,2,4-12H2,1,3H3,(H,25,28)(H,26,32)(H,27,31)/b16-13+,18-14+
InChIKeyVBQJQMUCWBKXTG-KSQUNMIPSA-N
MW444.56 g/mol
LogP2.97
Rot. Bonds7

About N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide

N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 88997186) has the molecular formula C23H33FN6O2 and a molecular weight of 444.56 g/mol. Its IUPAC name is N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide
PubChem CID88997186
Molecular FormulaC23H33FN6O2
Molecular Weight444.56 g/mol
Exact Mass444.26
IUPAC NameN-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide
SMILESC=C(/C=C(\C=C(/C)F)C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1)N1CCN(C)CC1
InChIInChI=1S/C23H33FN6O2/c1-16(24)13-18(14-17(2)30-11-9-29(3)10-12-30)22(31)27-20-15-25-28-21(20)23(32)26-19-7-5-4-6-8-19/h13-15,19H,2,4-12H2,1,3H3,(H,25,28)(H,26,32)(H,27,31)/b16-13+,18-14+
InChIKeyVBQJQMUCWBKXTG-KSQUNMIPSA-N
XLogP2.97
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide (CID 88997186) is N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide is C=C(/C=C(\C=C(/C)F)C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1)N1CCN(C)CC1.
What is the InChIKey of N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is VBQJQMUCWBKXTG-KSQUNMIPSA-N. The full InChI is InChI=1S/C23H33FN6O2/c1-16(24)13-18(14-17(2)30-11-9-29(3)10-12-30)22(31)27-20-15-25-28-21(20)23(32)26-19-7-5-4-6-8-19/h13-15,19H,2,4-12H2,1,3H3,(H,25,28)(H,26,32)(H,27,31)/b16-13+,18-14+.
What are the key properties of N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide?
N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 88997186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).