5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide

C27H30N6O — CID 108778566

IUPAC5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cnn(-c2ccccc2)c1Nc1nc(C)nc(C)c1Cc1ccccc1
InChIInChI=1S/C27H30N6O/c1-5-32(6-2)27(34)24-18-28-33(22-15-11-8-12-16-22)26(24)31-25-23(19(3)29-20(4)30-25)17-21-13-9-7-10-14-21/h7-16,18H,5-6,17H2,1-4H3,(H,29,30,31)
InChIKeyFCEKYHHIUINUAC-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.10
Rot. Bonds8

About 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide

5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 108778566) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
PubChem CID108778566
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cnn(-c2ccccc2)c1Nc1nc(C)nc(C)c1Cc1ccccc1
InChIInChI=1S/C27H30N6O/c1-5-32(6-2)27(34)24-18-28-33(22-15-11-8-12-16-22)26(24)31-25-23(19(3)29-20(4)30-25)17-21-13-9-7-10-14-21/h7-16,18H,5-6,17H2,1-4H3,(H,29,30,31)
InChIKeyFCEKYHHIUINUAC-UHFFFAOYSA-N
XLogP5.10
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-phenyl-5-(propanoylamino)pyrazole-4-carboxamide
CID 108746073
ethyl N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]carbamate
CID 108746081
5-(1,3-benzoxazol-2-ylamino)-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108778548
N,N-diethyl-5-[(5-methylfuran-2-carbonyl)amino]-1-phenylpyrazole-4-carboxamide
CID 108746142
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108768336
5-(cyclopropanecarbonylamino)-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108746029
N,N-diethyl-5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxamide
CID 108768330
N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]pyridine-2-carboxamide
CID 108746061
5-[(5-bromofuran-2-carbonyl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108768353
N,N-diethyl-5-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1-phenylpyrazole-4-carboxamide
CID 108778539
N,N-diethyl-1-phenyl-5-propan-2-ylpyrazole-4-carboxamide
CID 11403408
butyl N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]carbamate
CID 108746083

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide (CID 108778566) is 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide is CCN(CC)C(=O)c1cnn(-c2ccccc2)c1Nc1nc(C)nc(C)c1Cc1ccccc1.
What is the InChIKey of 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is FCEKYHHIUINUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-5-32(6-2)27(34)24-18-28-33(22-15-11-8-12-16-22)26(24)31-25-23(19(3)29-20(4)30-25)17-21-13-9-7-10-14-21/h7-16,18H,5-6,17H2,1-4H3,(H,29,30,31).
What are the key properties of 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide?
5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 108778566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).