N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine

C13H18FN3 — CID 177342696

IUPACN-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine
SMILESC=C(/C=C/CC1CC1(C)F)Nc1ccn(C)n1
InChIInChI=1S/C13H18FN3/c1-10(15-12-7-8-17(3)16-12)5-4-6-11-9-13(11,2)14/h4-5,7-8,11H,1,6,9H2,2-3H3,(H,15,16)/b5-4+
InChIKeyCMKCVAOKSCHCPX-SNAWJCMRSA-N
MW235.31 g/mol
LogP3.04
Rot. Bonds5

About N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine

N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine (PubChem CID 177342696) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine
PubChem CID177342696
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC NameN-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine
SMILESC=C(/C=C/CC1CC1(C)F)Nc1ccn(C)n1
InChIInChI=1S/C13H18FN3/c1-10(15-12-7-8-17(3)16-12)5-4-6-11-9-13(11,2)14/h4-5,7-8,11H,1,6,9H2,2-3H3,(H,15,16)/b5-4+
InChIKeyCMKCVAOKSCHCPX-SNAWJCMRSA-N
XLogP3.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
CID 135232912
1-(4-Ethyl-3-fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 135232950
1-(3-Fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 143818136
N-(1-cyclopropylpropan-2-yl)-1-(2,2-difluoroethyl)pyrazol-3-amine
CID 115921007
N-(1-cyclopropylpropyl)-1-(2,2-difluoroethyl)pyrazol-3-amine
CID 115921011
1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine
CID 89179233
2-(1,5-Dimethylcyclohex-3-en-1-yl)pyrazol-3-amine
CID 89482853
1-(4-Ethyl-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 135232516
5-cyclohexyl-7-methylidene-4H-pyrazolo[1,5-a]pyrimidine
CID 136607764
5-butan-2-yl-7-methylidene-4H-pyrazolo[1,5-a]pyrimidine
CID 136607878
N-[(3E)-hexa-3,5-dien-3-yl]-1-methylpyrazol-3-amine
CID 137476651

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine (CID 177342696) is N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine is C=C(/C=C/CC1CC1(C)F)Nc1ccn(C)n1.
What is the InChIKey of N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine?
The InChIKey is CMKCVAOKSCHCPX-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18FN3/c1-10(15-12-7-8-17(3)16-12)5-4-6-11-9-13(11,2)14/h4-5,7-8,11H,1,6,9H2,2-3H3,(H,15,16)/b5-4+.
What are the key properties of N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine?
N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine has a molecular weight of 235.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 177342696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).