1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde

C20H19F3N4O2 — CID 143758104

IUPAC1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde
SMILESC=O.C=O.Fc1cc(-c2ccn[nH]2)ccc1Nc1c(NC2CC2)ccc(F)c1F
InChIInChI=1S/C18H15F3N4.2CH2O/c19-12-4-6-16(23-11-2-3-11)18(17(12)21)24-15-5-1-10(9-13(15)20)14-7-8-22-25-14;2*1-2/h1,4-9,11,23-24H,2-3H2,(H,22,25);2*1H2
InChIKeyQTMXEZPIZPOFSC-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.44
Rot. Bonds5

About 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde

1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde (PubChem CID 143758104) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde.

Molecular Properties

Compound Name1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde
PubChem CID143758104
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde
SMILESC=O.C=O.Fc1cc(-c2ccn[nH]2)ccc1Nc1c(NC2CC2)ccc(F)c1F
InChIInChI=1S/C18H15F3N4.2CH2O/c19-12-4-6-16(23-11-2-3-11)18(17(12)21)24-15-5-1-10(9-13(15)20)14-7-8-22-25-14;2*1-2/h1,4-9,11,23-24H,2-3H2,(H,22,25);2*1H2
InChIKeyQTMXEZPIZPOFSC-UHFFFAOYSA-N
XLogP4.44
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde?
The IUPAC name of 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde (CID 143758104) is 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde.
What is the SMILES notation for 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde?
The canonical SMILES for 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde is C=O.C=O.Fc1cc(-c2ccn[nH]2)ccc1Nc1c(NC2CC2)ccc(F)c1F.
What is the InChIKey of 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde?
The InChIKey is QTMXEZPIZPOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4.2CH2O/c19-12-4-6-16(23-11-2-3-11)18(17(12)21)24-15-5-1-10(9-13(15)20)14-7-8-22-25-14;2*1-2/h1,4-9,11,23-24H,2-3H2,(H,22,25);2*1H2.
What are the key properties of 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde?
1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde has a molecular weight of 404.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopropyl-3,4-difluoro-2-N-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]benzene-1,2-diamine;formaldehyde is sourced from PubChem (CID 143758104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).