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

C24H24N6O — CID 155966979

IUPAC1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea
SMILESCn1cc(-c2ccc(CNC(=O)NCc3ccc(Nc4ccncc4)cc3)cc2)cn1
InChIInChI=1S/C24H24N6O/c1-30-17-21(16-28-30)20-6-2-18(3-7-20)14-26-24(31)27-15-19-4-8-22(9-5-19)29-23-10-12-25-13-11-23/h2-13,16-17H,14-15H2,1H3,(H,25,29)(H2,26,27,31)
InChIKeyARCRAPQNIKTFAZ-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.23
Rot. Bonds7

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

1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea (PubChem CID 155966979) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea
PubChem CID155966979
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea
SMILESCn1cc(-c2ccc(CNC(=O)NCc3ccc(Nc4ccncc4)cc3)cc2)cn1
InChIInChI=1S/C24H24N6O/c1-30-17-21(16-28-30)20-6-2-18(3-7-20)14-26-24(31)27-15-19-4-8-22(9-5-19)29-23-10-12-25-13-11-23/h2-13,16-17H,14-15H2,1H3,(H,25,29)(H2,26,27,31)
InChIKeyARCRAPQNIKTFAZ-UHFFFAOYSA-N
XLogP4.23
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea?
The IUPAC name of 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea (CID 155966979) is 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea?
The canonical SMILES for 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea is Cn1cc(-c2ccc(CNC(=O)NCc3ccc(Nc4ccncc4)cc3)cc2)cn1.
What is the InChIKey of 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea?
The InChIKey is ARCRAPQNIKTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-30-17-21(16-28-30)20-6-2-18(3-7-20)14-26-24(31)27-15-19-4-8-22(9-5-19)29-23-10-12-25-13-11-23/h2-13,16-17H,14-15H2,1H3,(H,25,29)(H2,26,27,31).
What are the key properties of 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea?
1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea has a molecular weight of 412.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea is sourced from PubChem (CID 155966979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).