1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

C22H24N6O2 — CID 56554656

IUPAC1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESCc1ccnn1-c1cccc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C22H24N6O2/c1-16-9-10-25-28(16)20-4-2-3-18(13-20)26-22(30)24-14-17-5-7-19(8-6-17)27-12-11-23-21(29)15-27/h2-10,13H,11-12,14-15H2,1H3,(H,23,29)(H2,24,26,30)
InChIKeyXWGVBEDZYCPWGU-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.44
Rot. Bonds5

About 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (PubChem CID 56554656) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
PubChem CID56554656
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESCc1ccnn1-c1cccc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C22H24N6O2/c1-16-9-10-25-28(16)20-4-2-3-18(13-20)26-22(30)24-14-17-5-7-19(8-6-17)27-12-11-23-21(29)15-27/h2-10,13H,11-12,14-15H2,1H3,(H,23,29)(H2,24,26,30)
InChIKeyXWGVBEDZYCPWGU-UHFFFAOYSA-N
XLogP2.44
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 56554558
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CID 56554495
N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 38314914
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
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CID 55681282
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55738130
1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
CID 47039732
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38289897
3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55681366

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (CID 56554656) is 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is Cc1ccnn1-c1cccc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1.
What is the InChIKey of 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The InChIKey is XWGVBEDZYCPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-16-9-10-25-28(16)20-4-2-3-18(13-20)26-22(30)24-14-17-5-7-19(8-6-17)27-12-11-23-21(29)15-27/h2-10,13H,11-12,14-15H2,1H3,(H,23,29)(H2,24,26,30).
What are the key properties of 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea has a molecular weight of 404.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 56554656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).