1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide

C17H19F2N3O2 — CID 126437803

IUPAC1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C17H19F2N3O2/c1-10-4-5-11-13(9-17(2,3)24-14(11)8-10)20-15(23)12-6-7-22(21-12)16(18)19/h4-8,13,16H,9H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyXZFUHDDTNJDWTR-ZDUSSCGKSA-N
MW335.35 g/mol
LogP3.62
Rot. Bonds3

About 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide (PubChem CID 126437803) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide
PubChem CID126437803
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C17H19F2N3O2/c1-10-4-5-11-13(9-17(2,3)24-14(11)8-10)20-15(23)12-6-7-22(21-12)16(18)19/h4-8,13,16H,9H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyXZFUHDDTNJDWTR-ZDUSSCGKSA-N
XLogP3.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide (CID 126437803) is 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide is Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccn(C(F)F)n1.
What is the InChIKey of 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide?
The InChIKey is XZFUHDDTNJDWTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-10-4-5-11-13(9-17(2,3)24-14(11)8-10)20-15(23)12-6-7-22(21-12)16(18)19/h4-8,13,16H,9H2,1-3H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide has a molecular weight of 335.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 126437803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).