N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide

C19H21F2N5OS — CID 118715027

IUPACN-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C19H21F2N5OS/c1-19(2,3)16-7-15(17(27)24-18-23-13(8-22)10-28-18)26(25-16)9-11-4-5-12(20)6-14(11)21/h4-7,10H,8-9,22H2,1-3H3,(H,23,24,27)
InChIKeyQLCQTZPTQHTIKL-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.67
Rot. Bonds5

About N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide

N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide (PubChem CID 118715027) has the molecular formula C19H21F2N5OS and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide
PubChem CID118715027
Molecular FormulaC19H21F2N5OS
Molecular Weight405.47 g/mol
Exact Mass405.14
IUPAC NameN-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C19H21F2N5OS/c1-19(2,3)16-7-15(17(27)24-18-23-13(8-22)10-28-18)26(25-16)9-11-4-5-12(20)6-14(11)21/h4-7,10H,8-9,22H2,1-3H3,(H,23,24,27)
InChIKeyQLCQTZPTQHTIKL-UHFFFAOYSA-N
XLogP3.67
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide (CID 118715027) is N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccc(F)cc2F)n1.
What is the InChIKey of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is QLCQTZPTQHTIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5OS/c1-19(2,3)16-7-15(17(27)24-18-23-13(8-22)10-28-18)26(25-16)9-11-4-5-12(20)6-14(11)21/h4-7,10H,8-9,22H2,1-3H3,(H,23,24,27).
What are the key properties of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide?
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-[(2,4-difluorophenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 118715027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).