4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol

C25H25N5O2 — CID 135440394

IUPAC4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)nc4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H25N5O2/c31-21-9-10-22(24(32)11-21)17-3-5-18(6-4-17)23-12-25(30-29-23)28-20-8-7-19(27-15-20)14-26-13-16-1-2-16/h3-12,15-16,26,31-32H,1-2,13-14H2,(H2,28,29,30)
InChIKeyOFJFSIZAKNEZOE-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.79
Rot. Bonds8

About 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol

4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 135440394) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID135440394
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)nc4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H25N5O2/c31-21-9-10-22(24(32)11-21)17-3-5-18(6-4-17)23-12-25(30-29-23)28-20-8-7-19(27-15-20)14-26-13-16-1-2-16/h3-12,15-16,26,31-32H,1-2,13-14H2,(H2,28,29,30)
InChIKeyOFJFSIZAKNEZOE-UHFFFAOYSA-N
XLogP4.79
TPSA106.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (CID 135440394) is 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)nc4)n[nH]3)cc2)c(O)c1.
What is the InChIKey of 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is OFJFSIZAKNEZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-21-9-10-22(24(32)11-21)17-3-5-18(6-4-17)23-12-25(30-29-23)28-20-8-7-19(27-15-20)14-26-13-16-1-2-16/h3-12,15-16,26,31-32H,1-2,13-14H2,(H2,28,29,30).
What are the key properties of 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 427.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[6-[(cyclopropylmethylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 135440394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).