1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

C21H25N5O3 — CID 118365291

IUPAC1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCC1CC(Oc2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)CCO1
InChIInChI=1S/C21H25N5O3/c1-13-10-16(8-9-28-13)29-20-17-12-22-19(11-18(17)25-26-20)24-21(27)23-14(2)15-6-4-3-5-7-15/h3-7,11-14,16H,8-10H2,1-2H3,(H,25,26)(H2,22,23,24,27)/t13?,14-,16?/m1/s1
InChIKeyGTCPHTLNIRWSKC-NPCAHTBFSA-N
MW395.46 g/mol
LogP3.79
Rot. Bonds5

About 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 118365291) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID118365291
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCC1CC(Oc2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)CCO1
InChIInChI=1S/C21H25N5O3/c1-13-10-16(8-9-28-13)29-20-17-12-22-19(11-18(17)25-26-20)24-21(27)23-14(2)15-6-4-3-5-7-15/h3-7,11-14,16H,8-10H2,1-2H3,(H,25,26)(H2,22,23,24,27)/t13?,14-,16?/m1/s1
InChIKeyGTCPHTLNIRWSKC-NPCAHTBFSA-N
XLogP3.79
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 118365291) is 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is CC1CC(Oc2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)CCO1.
What is the InChIKey of 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is GTCPHTLNIRWSKC-NPCAHTBFSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13-10-16(8-9-28-13)29-20-17-12-22-19(11-18(17)25-26-20)24-21(27)23-14(2)15-6-4-3-5-7-15/h3-7,11-14,16H,8-10H2,1-2H3,(H,25,26)(H2,22,23,24,27)/t13?,14-,16?/m1/s1.
What are the key properties of 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 395.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118365291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).