1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine

C21H17ClF8N6 — CID 138456766

IUPAC1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine
SMILESC=C(NC1(N)CC1)c1cc(-c2cnn(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl
InChIInChI=1S/C21H17ClF8N6/c1-10(33-18(31)5-6-18)13-7-11(3-4-14(13)22)12-8-32-36(9-12)17-15(20(25,26)27)16(34-35(17)2)19(23,24)21(28,29)30/h3-4,7-9,33H,1,5-6,31H2,2H3
InChIKeyAIUMQHZGWZZZHE-UHFFFAOYSA-N
MW540.85 g/mol
LogP5.61
Rot. Bonds6

About 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine

1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine (PubChem CID 138456766) has the molecular formula C21H17ClF8N6 and a molecular weight of 540.85 g/mol. Its IUPAC name is 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine
PubChem CID138456766
Molecular FormulaC21H17ClF8N6
Molecular Weight540.85 g/mol
Exact Mass540.11
IUPAC Name1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine
SMILESC=C(NC1(N)CC1)c1cc(-c2cnn(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl
InChIInChI=1S/C21H17ClF8N6/c1-10(33-18(31)5-6-18)13-7-11(3-4-14(13)22)12-8-32-36(9-12)17-15(20(25,26)27)16(34-35(17)2)19(23,24)21(28,29)30/h3-4,7-9,33H,1,5-6,31H2,2H3
InChIKeyAIUMQHZGWZZZHE-UHFFFAOYSA-N
XLogP5.61
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.85
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine?
The IUPAC name of 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine (CID 138456766) is 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine.
What is the SMILES notation for 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine?
The canonical SMILES for 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine is C=C(NC1(N)CC1)c1cc(-c2cnn(-c3c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl.
What is the InChIKey of 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine?
The InChIKey is AIUMQHZGWZZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF8N6/c1-10(33-18(31)5-6-18)13-7-11(3-4-14(13)22)12-8-32-36(9-12)17-15(20(25,26)27)16(34-35(17)2)19(23,24)21(28,29)30/h3-4,7-9,33H,1,5-6,31H2,2H3.
What are the key properties of 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine?
1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine has a molecular weight of 540.85 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[1-[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]ethenyl]cyclopropane-1,1-diamine is sourced from PubChem (CID 138456766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).