methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

C29H30N8O4 — CID 138682727

IUPACmethyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCN(C(=O)O)c1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cc(OCc3ccccc3)cnn2)CC1
InChIInChI=1S/C29H30N8O4/c1-35-17-20(14-32-35)28-24-16-30-26(36(2)29(38)39)13-25(24)37(34-28)21-8-10-22(11-9-21)41-27-12-23(15-31-33-27)40-18-19-6-4-3-5-7-19/h3-7,12-17,21-22H,8-11,18H2,1-2H3,(H,38,39)
InChIKeyLFPNUBQVFAQGSE-UHFFFAOYSA-N
MW554.61 g/mol
LogP4.88
Rot. Bonds8

About methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid (PubChem CID 138682727) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
PubChem CID138682727
Molecular FormulaC29H30N8O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Namemethyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCN(C(=O)O)c1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cc(OCc3ccccc3)cnn2)CC1
InChIInChI=1S/C29H30N8O4/c1-35-17-20(14-32-35)28-24-16-30-26(36(2)29(38)39)13-25(24)37(34-28)21-8-10-22(11-9-21)41-27-12-23(15-31-33-27)40-18-19-6-4-3-5-7-19/h3-7,12-17,21-22H,8-11,18H2,1-2H3,(H,38,39)
InChIKeyLFPNUBQVFAQGSE-UHFFFAOYSA-N
XLogP4.88
TPSA133.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The IUPAC name of methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid (CID 138682727) is methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.
What is the SMILES notation for methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The canonical SMILES for methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is CN(C(=O)O)c1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cc(OCc3ccccc3)cnn2)CC1.
What is the InChIKey of methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The InChIKey is LFPNUBQVFAQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O4/c1-35-17-20(14-32-35)28-24-16-30-26(36(2)29(38)39)13-25(24)37(34-28)21-8-10-22(11-9-21)41-27-12-23(15-31-33-27)40-18-19-6-4-3-5-7-19/h3-7,12-17,21-22H,8-11,18H2,1-2H3,(H,38,39).
What are the key properties of methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid has a molecular weight of 554.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(1-methylpyrazol-4-yl)-1-[4-(5-phenylmethoxypyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is sourced from PubChem (CID 138682727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).