N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide

C17H24FN7O2 — CID 143263814

IUPACN-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide
SMILESC=C/C(F)=C\C(C)=C(/C)NC(=O)c1[nH]ncc1NC(=O)CC/C(=N/C)NN
InChIInChI=1S/C17H24FN7O2/c1-5-12(18)8-10(2)11(3)22-17(27)16-13(9-21-25-16)23-15(26)7-6-14(20-4)24-19/h5,8-9H,1,6-7,19H2,2-4H3,(H,20,24)(H,21,25)(H,22,27)(H,23,26)/b11-10+,12-8+
InChIKeyKTABNWDNPNBEKD-HKCCEGKBSA-N
MW377.42 g/mol
LogP1.68
Rot. Bonds8

About N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide

N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 143263814) has the molecular formula C17H24FN7O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID143263814
Molecular FormulaC17H24FN7O2
Molecular Weight377.42 g/mol
Exact Mass377.20
IUPAC NameN-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide
SMILESC=C/C(F)=C\C(C)=C(/C)NC(=O)c1[nH]ncc1NC(=O)CC/C(=N/C)NN
InChIInChI=1S/C17H24FN7O2/c1-5-12(18)8-10(2)11(3)22-17(27)16-13(9-21-25-16)23-15(26)7-6-14(20-4)24-19/h5,8-9H,1,6-7,19H2,2-4H3,(H,20,24)(H,21,25)(H,22,27)(H,23,26)/b11-10+,12-8+
InChIKeyKTABNWDNPNBEKD-HKCCEGKBSA-N
XLogP1.68
TPSA137.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide (CID 143263814) is N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide is C=C/C(F)=C\C(C)=C(/C)NC(=O)c1[nH]ncc1NC(=O)CC/C(=N/C)NN.
What is the InChIKey of N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is KTABNWDNPNBEKD-HKCCEGKBSA-N. The full InChI is InChI=1S/C17H24FN7O2/c1-5-12(18)8-10(2)11(3)22-17(27)16-13(9-21-25-16)23-15(26)7-6-14(20-4)24-19/h5,8-9H,1,6-7,19H2,2-4H3,(H,20,24)(H,21,25)(H,22,27)(H,23,26)/b11-10+,12-8+.
What are the key properties of N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide?
N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 377.42 g/mol, XLogP of 1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-fluoro-3-methylhepta-2,4,6-trien-2-yl]-4-[(4-hydrazinyl-4-methyliminobutanoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 143263814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).