N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide

C13H15FN4O3 — CID 148855040

IUPACN-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide
SMILESO=C(CCO)Nc1cn[nH]c1C(=O)NC1=CCC(F)C=C1
InChIInChI=1S/C13H15FN4O3/c14-8-1-3-9(4-2-8)16-13(21)12-10(7-15-18-12)17-11(20)5-6-19/h1,3-4,7-8,19H,2,5-6H2,(H,15,18)(H,16,21)(H,17,20)
InChIKeyOYEUFQDARFYHLQ-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.64
Rot. Bonds5

About N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide

N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide (PubChem CID 148855040) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide
PubChem CID148855040
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC NameN-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide
SMILESO=C(CCO)Nc1cn[nH]c1C(=O)NC1=CCC(F)C=C1
InChIInChI=1S/C13H15FN4O3/c14-8-1-3-9(4-2-8)16-13(21)12-10(7-15-18-12)17-11(20)5-6-19/h1,3-4,7-8,19H,2,5-6H2,(H,15,18)(H,16,21)(H,17,20)
InChIKeyOYEUFQDARFYHLQ-UHFFFAOYSA-N
XLogP0.64
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide
CID 59733412
N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-4-(1-hydroxypropan-2-ylamino)-1H-pyrazole-5-carboxamide
CID 142994999
N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide
CID 142995096
N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(1-hydroxycyclopropanecarbonyl)amino]-1H-pyrazole-5-carboxamide
CID 142995117
4-(2H-pyran-3-carbonylamino)-1H-pyrazole-5-carbonyl fluoride
CID 143263285
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
4-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-pyrazole-5-carboxamide
CID 106164274
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide
CID 143263413
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-1,3,5-triene-1-carboxamide
CID 143263537
2,4,6-trifluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide
CID 143263589

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide (CID 148855040) is N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide is O=C(CCO)Nc1cn[nH]c1C(=O)NC1=CCC(F)C=C1.
What is the InChIKey of N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide?
The InChIKey is OYEUFQDARFYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c14-8-1-3-9(4-2-8)16-13(21)12-10(7-15-18-12)17-11(20)5-6-19/h1,3-4,7-8,19H,2,5-6H2,(H,15,18)(H,16,21)(H,17,20).
What are the key properties of N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide?
N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide has a molecular weight of 294.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropanoylamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 148855040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).