N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide

C21H16F2N4O3S — CID 19584988

IUPACN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H16F2N4O3S/c22-20(23)30-16-8-6-14(7-9-16)18-12-31-21(24-18)25-19(28)17-10-11-27(26-17)13-29-15-4-2-1-3-5-15/h1-12,20H,13H2,(H,24,25,28)
InChIKeyCXCPAMTUPMCUBF-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.90
Rot. Bonds8

About N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 19584988) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID19584988
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC NameN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H16F2N4O3S/c22-20(23)30-16-8-6-14(7-9-16)18-12-31-21(24-18)25-19(28)17-10-11-27(26-17)13-29-15-4-2-1-3-5-15/h1-12,20H,13H2,(H,24,25,28)
InChIKeyCXCPAMTUPMCUBF-UHFFFAOYSA-N
XLogP4.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 19584988) is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccn(COc2ccccc2)n1.
What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is CXCPAMTUPMCUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c22-20(23)30-16-8-6-14(7-9-16)18-12-31-21(24-18)25-19(28)17-10-11-27(26-17)13-29-15-4-2-1-3-5-15/h1-12,20H,13H2,(H,24,25,28).
What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19584988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).