1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea

C24H27N7O2 — CID 71459745

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1
InChIInChI=1S/C24H27N7O2/c1-15-6-9-17(10-7-15)31-21(13-19(30-31)24(2,3)4)27-23(32)26-20-12-18(28-29-20)16-8-11-22(33-5)25-14-16/h6-14H,1-5H3,(H3,26,27,28,29,32)
InChIKeyFABCYRRRMWWGRH-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.92
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea (PubChem CID 71459745) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea
PubChem CID71459745
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1
InChIInChI=1S/C24H27N7O2/c1-15-6-9-17(10-7-15)31-21(13-19(30-31)24(2,3)4)27-23(32)26-20-12-18(28-29-20)16-8-11-22(33-5)25-14-16/h6-14H,1-5H3,(H3,26,27,28,29,32)
InChIKeyFABCYRRRMWWGRH-UHFFFAOYSA-N
XLogP4.92
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea (CID 71459745) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea is COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea?
The InChIKey is FABCYRRRMWWGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-6-9-17(10-7-15)31-21(13-19(30-31)24(2,3)4)27-23(32)26-20-12-18(28-29-20)16-8-11-22(33-5)25-14-16/h6-14H,1-5H3,(H3,26,27,28,29,32).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea has a molecular weight of 445.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 71459745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).