1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea

C20H18ClN9O — CID 137431758

IUPAC1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1C#N
InChIInChI=1S/C20H18ClN9O/c1-10(2)24-20(31)27-19-15(8-22)25-17(18(26-19)14-4-5-30(3)29-14)11-6-12-9-23-28-16(12)13(21)7-11/h4-7,9-10H,1-3H3,(H,23,28)(H2,24,26,27,31)
InChIKeyJHJPCZFISLSUOK-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.48
Rot. Bonds4

About 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea

1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea (PubChem CID 137431758) has the molecular formula C20H18ClN9O and a molecular weight of 435.88 g/mol. Its IUPAC name is 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea
PubChem CID137431758
Molecular FormulaC20H18ClN9O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1C#N
InChIInChI=1S/C20H18ClN9O/c1-10(2)24-20(31)27-19-15(8-22)25-17(18(26-19)14-4-5-30(3)29-14)11-6-12-9-23-28-16(12)13(21)7-11/h4-7,9-10H,1-3H3,(H,23,28)(H2,24,26,27,31)
InChIKeyJHJPCZFISLSUOK-UHFFFAOYSA-N
XLogP3.48
TPSA137.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea (CID 137431758) is 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1C#N.
What is the InChIKey of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
The InChIKey is JHJPCZFISLSUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN9O/c1-10(2)24-20(31)27-19-15(8-22)25-17(18(26-19)14-4-5-30(3)29-14)11-6-12-9-23-28-16(12)13(21)7-11/h4-7,9-10H,1-3H3,(H,23,28)(H2,24,26,27,31).
What are the key properties of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea has a molecular weight of 435.88 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 137431758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).