N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C24H27F3N8O — CID 144934374

IUPACN-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC1C=C(n2nc(CN3CCCC3)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)NN1
InChIInChI=1S/C24H27F3N8O/c1-15-11-22(30-29-15)35-21(13-17(31-35)14-34-8-3-4-9-34)28-23(36)16-5-6-19(24(25,26)27)18(12-16)20-7-10-33(2)32-20/h5-7,10-13,15,29-30H,3-4,8-9,14H2,1-2H3,(H,28,36)
InChIKeyXIDZRRBQXGHJFN-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.45
Rot. Bonds6

About N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 144934374) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID144934374
Molecular FormulaC24H27F3N8O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC NameN-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC1C=C(n2nc(CN3CCCC3)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)NN1
InChIInChI=1S/C24H27F3N8O/c1-15-11-22(30-29-15)35-21(13-17(31-35)14-34-8-3-4-9-34)28-23(36)16-5-6-19(24(25,26)27)18(12-16)20-7-10-33(2)32-20/h5-7,10-13,15,29-30H,3-4,8-9,14H2,1-2H3,(H,28,36)
InChIKeyXIDZRRBQXGHJFN-UHFFFAOYSA-N
XLogP3.45
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 144934374) is N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC1C=C(n2nc(CN3CCCC3)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)NN1.
What is the InChIKey of N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is XIDZRRBQXGHJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-15-11-22(30-29-15)35-21(13-17(31-35)14-34-8-3-4-9-34)28-23(36)16-5-6-19(24(25,26)27)18(12-16)20-7-10-33(2)32-20/h5-7,10-13,15,29-30H,3-4,8-9,14H2,1-2H3,(H,28,36).
What are the key properties of N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 500.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 144934374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).