N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide

C22H27ClF3N5O — CID 13281547

IUPACN,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide
SMILESCCCCN(CCCC)C(=O)CCNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N5O/c1-3-5-11-30(12-6-4-2)20(32)9-10-28-21-16(14-27)15-29-31(21)19-8-7-17(13-18(19)23)22(24,25)26/h7-8,13,15,28H,3-6,9-12H2,1-2H3
InChIKeyQLTKIZFBEJPIDM-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.65
Rot. Bonds11

About N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide

N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide (PubChem CID 13281547) has the molecular formula C22H27ClF3N5O and a molecular weight of 469.94 g/mol. Its IUPAC name is N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide.

Molecular Properties

Compound NameN,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide
PubChem CID13281547
Molecular FormulaC22H27ClF3N5O
Molecular Weight469.94 g/mol
Exact Mass469.19
IUPAC NameN,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide
SMILESCCCCN(CCCC)C(=O)CCNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N5O/c1-3-5-11-30(12-6-4-2)20(32)9-10-28-21-16(14-27)15-29-31(21)19-8-7-17(13-18(19)23)22(24,25)26/h7-8,13,15,28H,3-6,9-12H2,1-2H3
InChIKeyQLTKIZFBEJPIDM-UHFFFAOYSA-N
XLogP5.65
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide?
The IUPAC name of N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide (CID 13281547) is N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide.
What is the SMILES notation for N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide?
The canonical SMILES for N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide is CCCCN(CCCC)C(=O)CCNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide?
The InChIKey is QLTKIZFBEJPIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O/c1-3-5-11-30(12-6-4-2)20(32)9-10-28-21-16(14-27)15-29-31(21)19-8-7-17(13-18(19)23)22(24,25)26/h7-8,13,15,28H,3-6,9-12H2,1-2H3.
What are the key properties of N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide?
N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide has a molecular weight of 469.94 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide is sourced from PubChem (CID 13281547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).