tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate

C22H32N4O3 — CID 86956613

IUPACtert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
SMILESCc1c(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)cnn1Cc1ccccc1
InChIInChI=1S/C22H32N4O3/c1-15(2)19(25-21(28)29-22(4,5)6)13-23-20(27)18-12-24-26(16(18)3)14-17-10-8-7-9-11-17/h7-12,15,19H,13-14H2,1-6H3,(H,23,27)(H,25,28)
InChIKeyTZQVFBDNZOFWGS-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate (PubChem CID 86956613) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
PubChem CID86956613
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
SMILESCc1c(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)cnn1Cc1ccccc1
InChIInChI=1S/C22H32N4O3/c1-15(2)19(25-21(28)29-22(4,5)6)13-23-20(27)18-12-24-26(16(18)3)14-17-10-8-7-9-11-17/h7-12,15,19H,13-14H2,1-6H3,(H,23,27)(H,25,28)
InChIKeyTZQVFBDNZOFWGS-UHFFFAOYSA-N
XLogP3.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate (CID 86956613) is tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate is Cc1c(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)cnn1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is TZQVFBDNZOFWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-15(2)19(25-21(28)29-22(4,5)6)13-23-20(27)18-12-24-26(16(18)3)14-17-10-8-7-9-11-17/h7-12,15,19H,13-14H2,1-6H3,(H,23,27)(H,25,28).
What are the key properties of tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 86956613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).