N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide

C19H26F3N5O3 — CID 164879442

IUPACN-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2CCCO2)nn1C(C)(C)C
InChIInChI=1S/C19H26F3N5O3/c1-18(2,3)27-16(9-13(25-27)15-6-5-7-30-15)23-17(28)14-8-12(24-26(14)4)10-29-11-19(20,21)22/h8-9,15H,5-7,10-11H2,1-4H3,(H,23,28)/t15-/m1/s1
InChIKeyRSGWVWJNVVHHAH-OAHLLOKOSA-N
MW429.44 g/mol
LogP3.55
Rot. Bonds6

About N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide

N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide (PubChem CID 164879442) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
PubChem CID164879442
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC NameN-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2CCCO2)nn1C(C)(C)C
InChIInChI=1S/C19H26F3N5O3/c1-18(2,3)27-16(9-13(25-27)15-6-5-7-30-15)23-17(28)14-8-12(24-26(14)4)10-29-11-19(20,21)22/h8-9,15H,5-7,10-11H2,1-4H3,(H,23,28)/t15-/m1/s1
InChIKeyRSGWVWJNVVHHAH-OAHLLOKOSA-N
XLogP3.55
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide (CID 164879442) is N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide is Cn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2CCCO2)nn1C(C)(C)C.
What is the InChIKey of N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The InChIKey is RSGWVWJNVVHHAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26F3N5O3/c1-18(2,3)27-16(9-13(25-27)15-6-5-7-30-15)23-17(28)14-8-12(24-26(14)4)10-29-11-19(20,21)22/h8-9,15H,5-7,10-11H2,1-4H3,(H,23,28)/t15-/m1/s1.
What are the key properties of N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 164879442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).