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

C22H27N5O3 — CID 68562464

IUPAC1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(C(CO)NC(=O)N(CCCN)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H27N5O3/c1-30-20-5-2-4-17(12-20)21(15-28)26-22(29)27(11-3-10-23)19-8-6-16(7-9-19)18-13-24-25-14-18/h2,4-9,12-14,21,28H,3,10-11,15,23H2,1H3,(H,24,25)(H,26,29)
InChIKeyHBHVJPGQLFRXJD-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.68
Rot. Bonds9

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

1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68562464) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68562464
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(C(CO)NC(=O)N(CCCN)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H27N5O3/c1-30-20-5-2-4-17(12-20)21(15-28)26-22(29)27(11-3-10-23)19-8-6-16(7-9-19)18-13-24-25-14-18/h2,4-9,12-14,21,28H,3,10-11,15,23H2,1H3,(H,24,25)(H,26,29)
InChIKeyHBHVJPGQLFRXJD-UHFFFAOYSA-N
XLogP2.68
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68562464) is 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(C(CO)NC(=O)N(CCCN)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is HBHVJPGQLFRXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-30-20-5-2-4-17(12-20)21(15-28)26-22(29)27(11-3-10-23)19-8-6-16(7-9-19)18-13-24-25-14-18/h2,4-9,12-14,21,28H,3,10-11,15,23H2,1H3,(H,24,25)(H,26,29).
What are the key properties of 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 409.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68562464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).