N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide

C22H27ClN6O3 — CID 55874513

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
SMILESCCCCN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H27ClN6O3/c1-4-5-9-27(18-19(24)28(12-14(2)3)22(32)26-20(18)30)21(31)15-11-25-29(13-15)17-8-6-7-16(23)10-17/h6-8,10-11,13-14H,4-5,9,12,24H2,1-3H3,(H,26,30,32)
InChIKeyJTLMKALSBCTZNM-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.06
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide (PubChem CID 55874513) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
PubChem CID55874513
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
SMILESCCCCN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H27ClN6O3/c1-4-5-9-27(18-19(24)28(12-14(2)3)22(32)26-20(18)30)21(31)15-11-25-29(13-15)17-8-6-7-16(23)10-17/h6-8,10-11,13-14H,4-5,9,12,24H2,1-3H3,(H,26,30,32)
InChIKeyJTLMKALSBCTZNM-UHFFFAOYSA-N
XLogP3.06
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-phenylpyrazole-4-carboxamide
CID 55413295
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 55882538
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699441
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43059528
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide
CID 55883929
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylnaphthalene-2-carboxamide
CID 26211447
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 55340602
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 25162085
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55754521
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 26211294

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide (CID 55874513) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide is CCCCN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide?
The InChIKey is JTLMKALSBCTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-4-5-9-27(18-19(24)28(12-14(2)3)22(32)26-20(18)30)21(31)15-11-25-29(13-15)17-8-6-7-16(23)10-17/h6-8,10-11,13-14H,4-5,9,12,24H2,1-3H3,(H,26,30,32).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55874513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).