1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea

C22H25ClN8O3 — CID 135610064

IUPAC1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea
SMILESCCCn1c(=O)c2[nH]c(-c3cc(N(C(N)=O)c4cccc(Cl)c4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C22H25ClN8O3/c1-4-9-29-19-17(20(32)30(10-5-2)22(29)34)25-18(26-19)15-12-16(27-28(15)3)31(21(24)33)14-8-6-7-13(23)11-14/h6-8,11-12H,4-5,9-10H2,1-3H3,(H2,24,33)(H,25,26)
InChIKeyQTXJOIDTLZSFPM-UHFFFAOYSA-N
MW484.95 g/mol
LogP2.98
Rot. Bonds7

About 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea

1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea (PubChem CID 135610064) has the molecular formula C22H25ClN8O3 and a molecular weight of 484.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea
PubChem CID135610064
Molecular FormulaC22H25ClN8O3
Molecular Weight484.95 g/mol
Exact Mass484.17
IUPAC Name1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea
SMILESCCCn1c(=O)c2[nH]c(-c3cc(N(C(N)=O)c4cccc(Cl)c4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C22H25ClN8O3/c1-4-9-29-19-17(20(32)30(10-5-2)22(29)34)25-18(26-19)15-12-16(27-28(15)3)31(21(24)33)14-8-6-7-13(23)11-14/h6-8,11-12H,4-5,9-10H2,1-3H3,(H2,24,33)(H,25,26)
InChIKeyQTXJOIDTLZSFPM-UHFFFAOYSA-N
XLogP2.98
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528
2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
CID 136646940
8-(2-ethyl-5-methylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 135489505
8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 135529361
N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide
CID 142271669
1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione
CID 14795484
tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate
CID 135529381
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
CID 57429672
8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione
CID 10936876
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 70053538

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea (CID 135610064) is 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea is CCCn1c(=O)c2[nH]c(-c3cc(N(C(N)=O)c4cccc(Cl)c4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea?
The InChIKey is QTXJOIDTLZSFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O3/c1-4-9-29-19-17(20(32)30(10-5-2)22(29)34)25-18(26-19)15-12-16(27-28(15)3)31(21(24)33)14-8-6-7-13(23)11-14/h6-8,11-12H,4-5,9-10H2,1-3H3,(H2,24,33)(H,25,26).
What are the key properties of 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea?
1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea has a molecular weight of 484.95 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea is sourced from PubChem (CID 135610064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).