N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C16H16F2N6O2S — CID 165129901

IUPACN-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(CC2CCCO2)nc1C(F)F)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C16H16F2N6O2S/c17-14(18)13-11(7-24(23-13)6-10-2-1-3-26-10)21-15(25)12-8-27-16(22-12)9-4-19-20-5-9/h4-5,7-8,10,14H,1-3,6H2,(H,19,20)(H,21,25)
InChIKeyCRDAPMWTCKMWPN-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.10
Rot. Bonds6

About N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 165129901) has the molecular formula C16H16F2N6O2S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID165129901
Molecular FormulaC16H16F2N6O2S
Molecular Weight394.41 g/mol
Exact Mass394.10
IUPAC NameN-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(CC2CCCO2)nc1C(F)F)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C16H16F2N6O2S/c17-14(18)13-11(7-24(23-13)6-10-2-1-3-26-10)21-15(25)12-8-27-16(22-12)9-4-19-20-5-9/h4-5,7-8,10,14H,1-3,6H2,(H,19,20)(H,21,25)
InChIKeyCRDAPMWTCKMWPN-UHFFFAOYSA-N
XLogP3.10
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 165129901) is N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cn(CC2CCCO2)nc1C(F)F)c1csc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CRDAPMWTCKMWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O2S/c17-14(18)13-11(7-24(23-13)6-10-2-1-3-26-10)21-15(25)12-8-27-16(22-12)9-4-19-20-5-9/h4-5,7-8,10,14H,1-3,6H2,(H,19,20)(H,21,25).
What are the key properties of N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 165129901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).