1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea

C22H22N6O — CID 167975521

IUPAC1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea
SMILESN#Cc1ccc(Cn2cc(NC(=O)NCC3(c4ccncc4)CCC3)cn2)cc1
InChIInChI=1S/C22H22N6O/c23-12-17-2-4-18(5-3-17)14-28-15-20(13-26-28)27-21(29)25-16-22(8-1-9-22)19-6-10-24-11-7-19/h2-7,10-11,13,15H,1,8-9,14,16H2,(H2,25,27,29)
InChIKeyHLECJWOPRLVWPU-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.44
Rot. Bonds6

About 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea

1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea (PubChem CID 167975521) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea
PubChem CID167975521
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea
SMILESN#Cc1ccc(Cn2cc(NC(=O)NCC3(c4ccncc4)CCC3)cn2)cc1
InChIInChI=1S/C22H22N6O/c23-12-17-2-4-18(5-3-17)14-28-15-20(13-26-28)27-21(29)25-16-22(8-1-9-22)19-6-10-24-11-7-19/h2-7,10-11,13,15H,1,8-9,14,16H2,(H2,25,27,29)
InChIKeyHLECJWOPRLVWPU-UHFFFAOYSA-N
XLogP3.44
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea?
The IUPAC name of 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea (CID 167975521) is 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea.
What is the SMILES notation for 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea?
The canonical SMILES for 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea is N#Cc1ccc(Cn2cc(NC(=O)NCC3(c4ccncc4)CCC3)cn2)cc1.
What is the InChIKey of 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea?
The InChIKey is HLECJWOPRLVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c23-12-17-2-4-18(5-3-17)14-28-15-20(13-26-28)27-21(29)25-16-22(8-1-9-22)19-6-10-24-11-7-19/h2-7,10-11,13,15H,1,8-9,14,16H2,(H2,25,27,29).
What are the key properties of 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea?
1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea has a molecular weight of 386.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-3-[(1-pyridin-4-ylcyclobutyl)methyl]urea is sourced from PubChem (CID 167975521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).