N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide

C17H15ClF6N4O2 — CID 130372110

IUPACN-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(O)NC2CC2)c1
InChIInChI=1S/C17H15ClF6N4O2/c1-28-12(11(16(19,20)21)13(27-28)17(22,23)24)15(30)26-8-4-5-10(18)9(6-8)14(29)25-7-2-3-7/h4-7,14,25,29H,2-3H2,1H3,(H,26,30)
InChIKeyVJWWRZWRMRHEAG-UHFFFAOYSA-N
MW456.77 g/mol
LogP4.11
Rot. Bonds5

About N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 130372110) has the molecular formula C17H15ClF6N4O2 and a molecular weight of 456.77 g/mol. Its IUPAC name is N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID130372110
Molecular FormulaC17H15ClF6N4O2
Molecular Weight456.77 g/mol
Exact Mass456.08
IUPAC NameN-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(O)NC2CC2)c1
InChIInChI=1S/C17H15ClF6N4O2/c1-28-12(11(16(19,20)21)13(27-28)17(22,23)24)15(30)26-8-4-5-10(18)9(6-8)14(29)25-7-2-3-7/h4-7,14,25,29H,2-3H2,1H3,(H,26,30)
InChIKeyVJWWRZWRMRHEAG-UHFFFAOYSA-N
XLogP4.11
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.77
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide (CID 130372110) is N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(O)NC2CC2)c1.
What is the InChIKey of N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VJWWRZWRMRHEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF6N4O2/c1-28-12(11(16(19,20)21)13(27-28)17(22,23)24)15(30)26-8-4-5-10(18)9(6-8)14(29)25-7-2-3-7/h4-7,14,25,29H,2-3H2,1H3,(H,26,30).
What are the key properties of N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 456.77 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 130372110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).