4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H18ClF3N8O — CID 146191561

IUPAC4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C18H18ClF3N8O/c1-10(15-25-9-26-30(15)17-23-6-3-7-24-17)29(8-11-4-5-11)16(31)13-12(19)14(18(20,21)22)27-28(13)2/h3,6-7,9-11H,4-5,8H2,1-2H3
InChIKeyVOOUVNUTGCVECO-UHFFFAOYSA-N
MW454.84 g/mol
LogP3.08
Rot. Bonds6

About 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 146191561) has the molecular formula C18H18ClF3N8O and a molecular weight of 454.84 g/mol. Its IUPAC name is 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID146191561
Molecular FormulaC18H18ClF3N8O
Molecular Weight454.84 g/mol
Exact Mass454.12
IUPAC Name4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C18H18ClF3N8O/c1-10(15-25-9-26-30(15)17-23-6-3-7-24-17)29(8-11-4-5-11)16(31)13-12(19)14(18(20,21)22)27-28(13)2/h3,6-7,9-11H,4-5,8H2,1-2H3
InChIKeyVOOUVNUTGCVECO-UHFFFAOYSA-N
XLogP3.08
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 146191561) is 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VOOUVNUTGCVECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N8O/c1-10(15-25-9-26-30(15)17-23-6-3-7-24-17)29(8-11-4-5-11)16(31)13-12(19)14(18(20,21)22)27-28(13)2/h3,6-7,9-11H,4-5,8H2,1-2H3.
What are the key properties of 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 454.84 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyclopropylmethyl)-1-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 146191561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).