[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate

C28H30ClF3N6O2 — CID 173490338

IUPAC[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate
SMILESC=C(Cl)N=C(/C=C\N)Oc1ccc(C(F)(F)F)cc1CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C28H30ClF3N6O2/c1-17-6-9-21(10-7-17)38-24(15-23(37-38)27(3,4)5)36-26(39)34-16-19-14-20(28(30,31)32)8-11-22(19)40-25(12-13-33)35-18(2)29/h6-15H,2,16,33H2,1,3-5H3,(H2,34,36,39)/b13-12-,35-25?
InChIKeyUFZSWADFCYCJEB-PKRGCVMUSA-N
MW575.04 g/mol
LogP6.78
Rot. Bonds7

About [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate

[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate (PubChem CID 173490338) has the molecular formula C28H30ClF3N6O2 and a molecular weight of 575.04 g/mol. Its IUPAC name is [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate.

Molecular Properties

Compound Name[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate
PubChem CID173490338
Molecular FormulaC28H30ClF3N6O2
Molecular Weight575.04 g/mol
Exact Mass574.21
IUPAC Name[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate
SMILESC=C(Cl)N=C(/C=C\N)Oc1ccc(C(F)(F)F)cc1CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C28H30ClF3N6O2/c1-17-6-9-21(10-7-17)38-24(15-23(37-38)27(3,4)5)36-26(39)34-16-19-14-20(28(30,31)32)8-11-22(19)40-25(12-13-33)35-18(2)29/h6-15H,2,16,33H2,1,3-5H3,(H2,34,36,39)/b13-12-,35-25?
InChIKeyUFZSWADFCYCJEB-PKRGCVMUSA-N
XLogP6.78
TPSA106.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
CID 59151802
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
[2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate
CID 173490340
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
CID 59151932
(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea
CID 91309352
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]urea
CID 59151778
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
N-[2-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-(trifluoromethyl)benzamide
CID 42733451
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate?
The IUPAC name of [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate (CID 173490338) is [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate.
What is the SMILES notation for [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate?
The canonical SMILES for [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate is C=C(Cl)N=C(/C=C\N)Oc1ccc(C(F)(F)F)cc1CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1.
What is the InChIKey of [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate?
The InChIKey is UFZSWADFCYCJEB-PKRGCVMUSA-N. The full InChI is InChI=1S/C28H30ClF3N6O2/c1-17-6-9-21(10-7-17)38-24(15-23(37-38)27(3,4)5)36-26(39)34-16-19-14-20(28(30,31)32)8-11-22(19)40-25(12-13-33)35-18(2)29/h6-15H,2,16,33H2,1,3-5H3,(H2,34,36,39)/b13-12-,35-25?.
What are the key properties of [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate?
[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate has a molecular weight of 575.04 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate is sourced from PubChem (CID 173490338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).