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

C20H17Cl2F3N4O2 — CID 67148567

IUPACmethyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2NCC2CC2)CC1
InChIInChI=1S/C20H17Cl2F3N4O2/c1-31-18(30)19(4-5-19)15-14(8-26)28-29(17(15)27-9-10-2-3-10)16-12(21)6-11(7-13(16)22)20(23,24)25/h6-7,10,27H,2-5,9H2,1H3
InChIKeyZMICVQDLQWIZHZ-UHFFFAOYSA-N
MW473.28 g/mol
LogP5.10
Rot. Bonds6

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

methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 67148567) has the molecular formula C20H17Cl2F3N4O2 and a molecular weight of 473.28 g/mol. Its IUPAC name is methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
PubChem CID67148567
Molecular FormulaC20H17Cl2F3N4O2
Molecular Weight473.28 g/mol
Exact Mass472.07
IUPAC Namemethyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2NCC2CC2)CC1
InChIInChI=1S/C20H17Cl2F3N4O2/c1-31-18(30)19(4-5-19)15-14(8-26)28-29(17(15)27-9-10-2-3-10)16-12(21)6-11(7-13(16)22)20(23,24)25/h6-7,10,27H,2-5,9H2,1H3
InChIKeyZMICVQDLQWIZHZ-UHFFFAOYSA-N
XLogP5.10
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate (CID 67148567) is methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2NCC2CC2)CC1.
What is the InChIKey of methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is ZMICVQDLQWIZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O2/c1-31-18(30)19(4-5-19)15-14(8-26)28-29(17(15)27-9-10-2-3-10)16-12(21)6-11(7-13(16)22)20(23,24)25/h6-7,10,27H,2-5,9H2,1H3.
What are the key properties of methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?
methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 473.28 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67148567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).