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

C24H28N6O2 — CID 146418360

IUPAC1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea
SMILES[H]/N=C(\CN1CCCC1)N(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C24H28N6O2/c1-32-22-6-4-5-18(13-22)16-30(23(25)17-29-11-2-3-12-29)24(31)28-21-9-7-19(8-10-21)20-14-26-27-15-20/h4-10,13-15,25H,2-3,11-12,16-17H2,1H3,(H,26,27)(H,28,31)/b25-23+
InChIKeyYEBUNOPAZDUUJA-WJTDDFOZSA-N
MW432.53 g/mol
LogP4.19
Rot. Bonds7

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

1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea (PubChem CID 146418360) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea
PubChem CID146418360
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea
SMILES[H]/N=C(\CN1CCCC1)N(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C24H28N6O2/c1-32-22-6-4-5-18(13-22)16-30(23(25)17-29-11-2-3-12-29)24(31)28-21-9-7-19(8-10-21)20-14-26-27-15-20/h4-10,13-15,25H,2-3,11-12,16-17H2,1H3,(H,26,27)(H,28,31)/b25-23+
InChIKeyYEBUNOPAZDUUJA-WJTDDFOZSA-N
XLogP4.19
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 68563892
1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077542
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-[(3-methoxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565455
1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077800
1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 117077809
2-(3-methoxyphenyl)-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 131909721
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene
CID 143949628
1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 146418275
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
CID 68568081
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea (CID 146418360) is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea is [H]/N=C(\CN1CCCC1)N(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea?
The InChIKey is YEBUNOPAZDUUJA-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-32-22-6-4-5-18(13-22)16-30(23(25)17-29-11-2-3-12-29)24(31)28-21-9-7-19(8-10-21)20-14-26-27-15-20/h4-10,13-15,25H,2-3,11-12,16-17H2,1H3,(H,26,27)(H,28,31)/b25-23+.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea?
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea has a molecular weight of 432.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea is sourced from PubChem (CID 146418360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).