N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide

C26H33ClN4O — CID 51068592

IUPACN-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide
SMILESCCC(C)N(Cc1c(C(C)C)nn(-c2ccccc2)c1N(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN4O/c1-7-19(4)30(26(32)20-13-15-21(27)16-14-20)17-23-24(18(2)3)28-31(25(23)29(5)6)22-11-9-8-10-12-22/h8-16,18-19H,7,17H2,1-6H3
InChIKeyCBGUXAYRWVVZBU-UHFFFAOYSA-N
MW453.03 g/mol
LogP6.16
Rot. Bonds8

About N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide

N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide (PubChem CID 51068592) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide
PubChem CID51068592
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC NameN-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide
SMILESCCC(C)N(Cc1c(C(C)C)nn(-c2ccccc2)c1N(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN4O/c1-7-19(4)30(26(32)20-13-15-21(27)16-14-20)17-23-24(18(2)3)28-31(25(23)29(5)6)22-11-9-8-10-12-22/h8-16,18-19H,7,17H2,1-6H3
InChIKeyCBGUXAYRWVVZBU-UHFFFAOYSA-N
XLogP6.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide (CID 51068592) is N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide is CCC(C)N(Cc1c(C(C)C)nn(-c2ccccc2)c1N(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide?
The InChIKey is CBGUXAYRWVVZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O/c1-7-19(4)30(26(32)20-13-15-21(27)16-14-20)17-23-24(18(2)3)28-31(25(23)29(5)6)22-11-9-8-10-12-22/h8-16,18-19H,7,17H2,1-6H3.
What are the key properties of N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide?
N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide has a molecular weight of 453.03 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51068592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).