1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea

C24H31N5O4 — CID 68564066

IUPAC1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CN(CCCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCCO)c1
InChIInChI=1S/C24H31N5O4/c1-32-21-6-2-5-18(13-21)17-29(10-3-9-25)24(31)28-22-8-7-19(20-15-26-27-16-20)14-23(22)33-12-4-11-30/h2,5-8,13-16,30H,3-4,9-12,17,25H2,1H3,(H,26,27)(H,28,31)
InChIKeySWWNMICAGCLKCB-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.23
Rot. Bonds12

About 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea

1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea (PubChem CID 68564066) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
PubChem CID68564066
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CN(CCCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCCO)c1
InChIInChI=1S/C24H31N5O4/c1-32-21-6-2-5-18(13-21)17-29(10-3-9-25)24(31)28-22-8-7-19(20-15-26-27-16-20)14-23(22)33-12-4-11-30/h2,5-8,13-16,30H,3-4,9-12,17,25H2,1H3,(H,26,27)(H,28,31)
InChIKeySWWNMICAGCLKCB-UHFFFAOYSA-N
XLogP3.23
TPSA125.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68562449
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077176
1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide
CID 68567235
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165
1-[(3-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]urea
CID 68565530
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077717
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 68563892
2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide
CID 68568421
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea (CID 68564066) is 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea is COc1cccc(CN(CCCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCCO)c1.
What is the InChIKey of 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
The InChIKey is SWWNMICAGCLKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-32-21-6-2-5-18(13-21)17-29(10-3-9-25)24(31)28-22-8-7-19(20-15-26-27-16-20)14-23(22)33-12-4-11-30/h2,5-8,13-16,30H,3-4,9-12,17,25H2,1H3,(H,26,27)(H,28,31).
What are the key properties of 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea has a molecular weight of 453.54 g/mol, XLogP of 3.23, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 68564066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).