1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid

C19H15Cl2F3N4O2 — CID 67148842

IUPAC1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCC2CC2)c1C1(C(=O)O)CC1
InChIInChI=1S/C19H15Cl2F3N4O2/c20-11-5-10(19(22,23)24)6-12(21)15(11)28-16(26-8-9-1-2-9)14(13(7-25)27-28)18(3-4-18)17(29)30/h5-6,9,26H,1-4,8H2,(H,29,30)
InChIKeyOMGRGALPGARUOT-UHFFFAOYSA-N
MW459.26 g/mol
LogP5.01
Rot. Bonds6

About 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid

1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 67148842) has the molecular formula C19H15Cl2F3N4O2 and a molecular weight of 459.26 g/mol. Its IUPAC name is 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID67148842
Molecular FormulaC19H15Cl2F3N4O2
Molecular Weight459.26 g/mol
Exact Mass458.05
IUPAC Name1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCC2CC2)c1C1(C(=O)O)CC1
InChIInChI=1S/C19H15Cl2F3N4O2/c20-11-5-10(19(22,23)24)6-12(21)15(11)28-16(26-8-9-1-2-9)14(13(7-25)27-28)18(3-4-18)17(29)30/h5-6,9,26H,1-4,8H2,(H,29,30)
InChIKeyOMGRGALPGARUOT-UHFFFAOYSA-N
XLogP5.01
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.26
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 67148842) is 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCC2CC2)c1C1(C(=O)O)CC1.
What is the InChIKey of 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is OMGRGALPGARUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O2/c20-11-5-10(19(22,23)24)6-12(21)15(11)28-16(26-8-9-1-2-9)14(13(7-25)27-28)18(3-4-18)17(29)30/h5-6,9,26H,1-4,8H2,(H,29,30).
What are the key properties of 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 459.26 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67148842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).