1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C16H16ClFN6O — CID 118380894

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCCNc1n[nH]c2cc(NC(=O)NCc3ccc(F)c(Cl)c3)ncc12
InChIInChI=1S/C16H16ClFN6O/c1-2-19-15-10-8-20-14(6-13(10)23-24-15)22-16(25)21-7-9-3-4-12(18)11(17)5-9/h3-6,8H,2,7H2,1H3,(H2,19,23,24)(H2,20,21,22,25)
InChIKeyYUENHLUZDXJENE-UHFFFAOYSA-N
MW362.80 g/mol
LogP3.50
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118380894) has the molecular formula C16H16ClFN6O and a molecular weight of 362.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118380894
Molecular FormulaC16H16ClFN6O
Molecular Weight362.80 g/mol
Exact Mass362.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCCNc1n[nH]c2cc(NC(=O)NCc3ccc(F)c(Cl)c3)ncc12
InChIInChI=1S/C16H16ClFN6O/c1-2-19-15-10-8-20-14(6-13(10)23-24-15)22-16(25)21-7-9-3-4-12(18)11(17)5-9/h3-6,8H,2,7H2,1H3,(H2,19,23,24)(H2,20,21,22,25)
InChIKeyYUENHLUZDXJENE-UHFFFAOYSA-N
XLogP3.50
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118380894) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CCNc1n[nH]c2cc(NC(=O)NCc3ccc(F)c(Cl)c3)ncc12.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is YUENHLUZDXJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN6O/c1-2-19-15-10-8-20-14(6-13(10)23-24-15)22-16(25)21-7-9-3-4-12(18)11(17)5-9/h3-6,8H,2,7H2,1H3,(H2,19,23,24)(H2,20,21,22,25).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 362.80 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118380894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).