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

C14H19N5O — CID 82875331

IUPAC1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea
SMILESCC(N)c1ccc(NC(=O)NCc2ccn(C)n2)cc1
InChIInChI=1S/C14H19N5O/c1-10(15)11-3-5-12(6-4-11)17-14(20)16-9-13-7-8-19(2)18-13/h3-8,10H,9,15H2,1-2H3,(H2,16,17,20)
InChIKeyUEYDTJSDUXKPIP-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.76
Rot. Bonds4

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

1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea (PubChem CID 82875331) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea
PubChem CID82875331
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea
SMILESCC(N)c1ccc(NC(=O)NCc2ccn(C)n2)cc1
InChIInChI=1S/C14H19N5O/c1-10(15)11-3-5-12(6-4-11)17-14(20)16-9-13-7-8-19(2)18-13/h3-8,10H,9,15H2,1-2H3,(H2,16,17,20)
InChIKeyUEYDTJSDUXKPIP-UHFFFAOYSA-N
XLogP1.76
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylphenyl)-3-[(1-methylpyrazol-3-yl)methyl]urea
CID 82874851
(2S)-2-amino-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82882870
2-chloro-N-[(1-methylpyrazol-3-yl)methylcarbamoyl]propanamide
CID 82873706
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
(2R)-2-amino-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82873249
2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 107905639
1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824997
1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
CID 61414161
2-methoxy-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 115870664
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
CID 114898886
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea (CID 82875331) is 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea is CC(N)c1ccc(NC(=O)NCc2ccn(C)n2)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea?
The InChIKey is UEYDTJSDUXKPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10(15)11-3-5-12(6-4-11)17-14(20)16-9-13-7-8-19(2)18-13/h3-8,10H,9,15H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea?
1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea has a molecular weight of 273.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 82875331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).