N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide

C14H19FN4O2 — CID 142994999

IUPACN-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide
SMILESC=C/C(F)=C\C=C(/C)NC(=O)c1[nH]ncc1NC(C)CO
InChIInChI=1S/C14H19FN4O2/c1-4-11(15)6-5-9(2)18-14(21)13-12(7-16-19-13)17-10(3)8-20/h4-7,10,17,20H,1,8H2,2-3H3,(H,16,19)(H,18,21)/b9-5+,11-6+
InChIKeyGQABMHHJVWKJGA-MPEOSAONSA-N
MW294.33 g/mol
LogP1.88
Rot. Bonds7

About N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide

N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide (PubChem CID 142994999) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide
PubChem CID142994999
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC NameN-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide
SMILESC=C/C(F)=C\C=C(/C)NC(=O)c1[nH]ncc1NC(C)CO
InChIInChI=1S/C14H19FN4O2/c1-4-11(15)6-5-9(2)18-14(21)13-12(7-16-19-13)17-10(3)8-20/h4-7,10,17,20H,1,8H2,2-3H3,(H,16,19)(H,18,21)/b9-5+,11-6+
InChIKeyGQABMHHJVWKJGA-MPEOSAONSA-N
XLogP1.88
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-hydroxypropan-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 65355215
N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide
CID 142995096
4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide
CID 142995110
N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(1-hydroxycyclopropanecarbonyl)amino]-1H-pyrazole-5-carboxamide
CID 142995117
4-[(2,7-difluorocyclohepta-1,4,6-triene-1-carbonyl)amino]-1H-pyrazole-5-carboxamide
CID 143263402
N-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]-4-[3-(4-methylpiperazin-1-yl)propanoylamino]-1H-pyrazole-5-carboxamide
CID 143263764
N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(propan-2-ylamino)-1H-pyrazole-5-carboxamide
CID 143263914
N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide
CID 148855040
4-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-5-carboxamide
CID 55261446
4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 63101795
4-amino-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrazole-5-carboxamide
CID 105641288
4-amino-N-(3,3-difluoro-2-hydroxypropyl)-1H-pyrazole-5-carboxamide
CID 105641465

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide (CID 142994999) is N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide is C=C/C(F)=C\C=C(/C)NC(=O)c1[nH]ncc1NC(C)CO.
What is the InChIKey of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide?
The InChIKey is GQABMHHJVWKJGA-MPEOSAONSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-4-11(15)6-5-9(2)18-14(21)13-12(7-16-19-13)17-10(3)8-20/h4-7,10,17,20H,1,8H2,2-3H3,(H,16,19)(H,18,21)/b9-5+,11-6+.
What are the key properties of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide?
N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142994999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).