N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride

C16H22FN7O2 — CID 146187995

IUPACN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride
SMILESCOc1cccc(OCCCN)c1-c1cc(N/C(F)=N/C=C(N)N)n[nH]1
InChIInChI=1S/C16H22FN7O2/c1-25-11-4-2-5-12(26-7-3-6-18)15(11)10-8-14(24-23-10)22-16(17)21-9-13(19)20/h2,4-5,8-9H,3,6-7,18-20H2,1H3,(H2,21,22,23,24)
InChIKeyCFGNHDTYEFIPKY-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.27
Rot. Bonds8

About N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride

N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride (PubChem CID 146187995) has the molecular formula C16H22FN7O2 and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride.

Molecular Properties

Compound NameN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride
PubChem CID146187995
Molecular FormulaC16H22FN7O2
Molecular Weight363.40 g/mol
Exact Mass363.18
IUPAC NameN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride
SMILESCOc1cccc(OCCCN)c1-c1cc(N/C(F)=N/C=C(N)N)n[nH]1
InChIInChI=1S/C16H22FN7O2/c1-25-11-4-2-5-12(26-7-3-6-18)15(11)10-8-14(24-23-10)22-16(17)21-9-13(19)20/h2,4-5,8-9H,3,6-7,18-20H2,1H3,(H2,21,22,23,24)
InChIKeyCFGNHDTYEFIPKY-UHFFFAOYSA-N
XLogP1.27
TPSA149.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-ethynylpyrazin-2-amine
CID 89197637
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
CID 159678727
4-ethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]butanamide
CID 51099258
3-(5-fluoro-2-methoxyphenoxy)propan-1-amine
CID 15034471
2-[(2,6-dimethoxyphenyl)methyl]-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]guanidine
CID 67386782
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832
N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazin-2-amine
CID 163407442
(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 177233724
5-(2-fluoro-6-methoxyphenyl)-N-pyrrolidin-3-yl-1H-pyrazol-3-amine
CID 114698005
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
2-ethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]propanamide
CID 51099256
hydron;5-[[5-(2-hydroxy-6-methoxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 173055366

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride?
The IUPAC name of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride (CID 146187995) is N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride.
What is the SMILES notation for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride?
The canonical SMILES for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride is COc1cccc(OCCCN)c1-c1cc(N/C(F)=N/C=C(N)N)n[nH]1.
What is the InChIKey of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride?
The InChIKey is CFGNHDTYEFIPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN7O2/c1-25-11-4-2-5-12(26-7-3-6-18)15(11)10-8-14(24-23-10)22-16(17)21-9-13(19)20/h2,4-5,8-9H,3,6-7,18-20H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride?
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride has a molecular weight of 363.40 g/mol, XLogP of 1.27, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-N'-(2,2-diaminoethenyl)carbamimidoyl fluoride is sourced from PubChem (CID 146187995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).