N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C23H26F3N5O — CID 43070297

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(CN(C)C)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H26F3N5O/c1-15(2)21-19(13-29-31(21)20-10-9-18(12-27-20)23(24,25)26)22(32)28-11-16-5-7-17(8-6-16)14-30(3)4/h5-10,12-13,15H,11,14H2,1-4H3,(H,28,32)
InChIKeyKKJIHZDIVJXGND-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.40
Rot. Bonds7

About N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 43070297) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID43070297
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(CN(C)C)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H26F3N5O/c1-15(2)21-19(13-29-31(21)20-10-9-18(12-27-20)23(24,25)26)22(32)28-11-16-5-7-17(8-6-16)14-30(3)4/h5-10,12-13,15H,11,14H2,1-4H3,(H,28,32)
InChIKeyKKJIHZDIVJXGND-UHFFFAOYSA-N
XLogP4.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 43070297) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CC(C)c1c(C(=O)NCc2ccc(CN(C)C)cc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is KKJIHZDIVJXGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-15(2)21-19(13-29-31(21)20-10-9-18(12-27-20)23(24,25)26)22(32)28-11-16-5-7-17(8-6-16)14-30(3)4/h5-10,12-13,15H,11,14H2,1-4H3,(H,28,32).
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 43070297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).