[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea

C20H25ClN6O — CID 121416339

IUPAC[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea
SMILESCCn1ncc2cc(Cl)nc(NCCCCC(NC(N)=O)c3ccccc3)c21
InChIInChI=1S/C20H25ClN6O/c1-2-27-18-15(13-24-27)12-17(21)26-19(18)23-11-7-6-10-16(25-20(22)28)14-8-4-3-5-9-14/h3-5,8-9,12-13,16H,2,6-7,10-11H2,1H3,(H,23,26)(H3,22,25,28)
InChIKeyMATKOLZXBNPICD-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.10
Rot. Bonds9

About [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea

[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea (PubChem CID 121416339) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea.

Molecular Properties

Compound Name[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea
PubChem CID121416339
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea
SMILESCCn1ncc2cc(Cl)nc(NCCCCC(NC(N)=O)c3ccccc3)c21
InChIInChI=1S/C20H25ClN6O/c1-2-27-18-15(13-24-27)12-17(21)26-19(18)23-11-7-6-10-16(25-20(22)28)14-8-4-3-5-9-14/h3-5,8-9,12-13,16H,2,6-7,10-11H2,1H3,(H,23,26)(H3,22,25,28)
InChIKeyMATKOLZXBNPICD-UHFFFAOYSA-N
XLogP4.10
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid
CID 121416332
tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate
CID 140875612
1-phenylbutylurea
CID 2852079
[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea
CID 121416220
1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
CID 121416372
(3-bromo-1-phenylpropyl)urea
CID 118035528
(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine
CID 121416337
1-phenylhexylcarbamic acid
CID 21477897
(5-amino-1-phenylpentyl)carbamic acid
CID 121416369
2-(1-ethyl-7-methoxypyrazolo[3,4-c]pyridin-5-yl)-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide
CID 157385041
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea?
The IUPAC name of [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea (CID 121416339) is [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea.
What is the SMILES notation for [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea?
The canonical SMILES for [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea is CCn1ncc2cc(Cl)nc(NCCCCC(NC(N)=O)c3ccccc3)c21.
What is the InChIKey of [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea?
The InChIKey is MATKOLZXBNPICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-2-27-18-15(13-24-27)12-17(21)26-19(18)23-11-7-6-10-16(25-20(22)28)14-8-4-3-5-9-14/h3-5,8-9,12-13,16H,2,6-7,10-11H2,1H3,(H,23,26)(H3,22,25,28).
What are the key properties of [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea?
[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea has a molecular weight of 400.91 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea is sourced from PubChem (CID 121416339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).